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  • 1. Banerjee, A.
    et al.
    Araujo, R. B.
    Sjödin, M.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries2018In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 47, p. 301-308Article in journal (Refereed)
    Abstract [en]

    The ever-increasing consumption of energy storage devices has pushed the scientific community to realize strategies toward organic electrodes with superior properties. This is owed to advantages such as economic viability and eco-friendliness. In this context, the family of conjugated dicarboxylates has emerged as an interesting candidate for the application as negative electrodes in advanced Li-ion batteries due to the revealed thermal stability, rate capability, high capacity and high cyclability. This work aims to rationalize the effects of small molecular modifications on the electrochemical properties of the terephthalate anode by means of first principles calculations. The crystal structure prediction of the investigated host compounds dilithium terephthalate (Li2TP) and diethyl terephthalate (Et2Li0TP) together with their crystal modification upon battery cycling enable us to calculate the potential profile of these materials. Distinct underlying mechanisms of the redox reactions were obtained where Li2TP comes with a disproportionation reaction while Et2Li0TP displays sequential redox reactions. This effect proved to be strongly correlated to the Li coordination number evolution upon the Li insertion into the host structures. Finally, the calculations of sublimation enthalpy inferred that polymerization techniques could easily be employed in Et2Li0TP as compared to Li2TP. Similar results are observed with methyl, propyl, and vinyl capped groups. That could be a strategy to enhance the properties of this compound placing it into the gallery of the new anode materials for state of art Li-batteries.

  • 2. Ding, J.
    et al.
    Pan, G.
    Du, L.
    Lu, J.
    Wei, X.
    Li, J.
    Wang, W.
    Yan, Jinyue
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Energy Processes. Mälardalen University, Sweden.
    Theoretical prediction of the local structures and transport properties of binary alkali chloride salts for concentrating solar power2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 39, p. 380-389Article in journal (Refereed)
    Abstract [en]

    Comprehensive molecular simulations have been carried out to compute local structures and transport properties of different components of binary NaCl-KCl over a wide operating temperature range. The partial radial distribution functions, coordination number curves and angular distribution functions were calculated to analyze the influence of temperature and component on local structures of molten Alkali Chlorides. Transport properties were calculated by using reverse non-equilibrium molecular dynamics (RNEMD) simulations including densities, shear viscosity and thermal conductivity. The results show that ion clusters are considered to be formed and the distance of ion clusters become larger with increasing temperature which has great influence on macro-properties. The calculated properties have a good agreement with the experimental data, and similar method could be used to computationally calculate the properties of various molten salts and their mixtures.

  • 3. Fan, Liangdong
    et al.
    Zhu, Bin
    KTH, School of Electrical Engineering and Computer Science (EECS), Media Technology and Interaction Design, MID.
    Su, Pei-Chen
    He, Chuanxin
    Nanomaterials and technologies for low temperature solid oxide fuel cells: Recent advances, challenges and opportunities2018In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 45, p. 148-176Article, review/survey (Refereed)
    Abstract [en]

    Solid oxide fuel cells (SOFCs) show considerable promise for meeting the current ever-increasing energy demand and environmental sustainability requirements because of their high efficiency, low environmental impact, and distinct fuel diversity. In the past few decades, extensive R&D efforts have been focused on lowering operational temperatures in order to decrease the system (stack and balance-of-plant) cost and improve the longevity of operationally useful devices of commercial relevance. Nanomaterials and related nanotechnologies have the potential to improve SOFC performance because of their advantageous functionalities, namely, their enlarged surface area and unique surface and interface properties compared to their microscale analogs. Recently, the use of nanomaterials has increased rapidly, as reflected by the exponential growth in the number of publications since 2002. In this work, we present a comprehensive summary of nanoparticles, nano-thin films and nanocomposites with different crystal phases, morphologies, microstructures, electronic properties, and electrochemical performances for low temperature SOFCs (LT-SOFCs), with focus on efforts to enhance electrical efficiency, to induce novel fundamental properties that are inaccessible in microcrystalline materials, and to promote the commercialization of LT-SOFCs. Recent progress in the applications of many classically or newly chemical and physical nanomaterials and nanofabrication techniques, such as thin film vacuum deposition, impregnation, electrospinning, spark plasma sintering, hard-and soft-template methods, and in-situ nanoparticle surface exsolution are also thoroughly described. The technological and scientific advantages and limitations related to the use of nanomaterials and nanotechnologies are highlighted, along with our expectations for future research within this emerging field.

  • 4.
    Ghamgosar, Pedram
    et al.
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    Rigoni, Federica
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    You, Shujie
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    Dobryden, Illia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Surface and Corrosion Science.
    Kohan, Mojtaba Gilzad
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    Pellegrino, Anna Lucia
    Univ Catania, Dipartimento Sci Chim, INSTM UdR Catania, Viale A Doria 6, I-95125 Catania, Italy..
    Concina, Isabella
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    Almqvist, Nils
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    Malandrino, Graziella
    Univ Catania, Dipartimento Sci Chim, INSTM UdR Catania, Viale A Doria 6, I-95125 Catania, Italy..
    Vomiero, Alberto
    Lulea Univ Technol, Div Mat Sci, Dept Engn Sci & Math, S-97187 Lulea, Sweden..
    ZnO-Cu2O core-shell nanowires as stable and fast response photodetectors2018In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 51, p. 308-316Article in journal (Refereed)
    Abstract [en]

    In this work, we present all-oxide p-n junction core-shell nanowires (NWs) as fast and stable self-powered photodetectors. Hydrothermally grown n-type ZnO NWs were conformal covered by different thicknesses (up to 420 nm) of p-type copper oxide layers through metalorganic chemical vapor deposition (MOCVD). The ZnO NWs exhibit a single crystalline Wurtzite structure, preferentially grown along the [002] direction, and energy gap E-g = 3.24 eV. Depending on the deposition temperature, the copper oxide shell exhibits either a crystalline cubic structure of pure Cu2O phase (MOCVD at 250 degrees C) or a cubic structure of Cu2O with the presence of CuO phase impurities (MOCVD at 300 degrees C), with energy gap of 2.48 eV. The electrical measurements indicate the formation of a p-n junction after the deposition of the copper oxide layer. The core-shell photodetectors present a photo-responsivity at 0 V bias voltage up to 7.7 mu A/W and time response <= 0.09 s, the fastest ever reported for oxide photodetectors in the visible range, and among the fastest including photodetectors with response limited to the UV region. The bare ZnO NWs have slow photoresponsivity, without recovery after the end of photo-stimulation. The fast time response for the core-shell structures is due to the presence of the p-n junctions, which enables fast exciton separation and charge extraction. Additionally, the suitable electronic structure of the ZnO-Cu2O heterojunction enables self-powering of the device at 0 V bias voltage. These results represent a significant advancement in the development of low-cost, high efficiency and self-powered photodetectors, highlighting the need of fine tuning the morphology, composition and electronic properties of p-n junctions to maximize device performances.

  • 5.
    Guo, Yaxiao
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Yao, Zhaoyang
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Timmer, Brian J. J.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Sheng, Xia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Fan, Lizhou
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry.
    Li, Yuanyuan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Zhang, Fuguo
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry.
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD. Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Inst Artificial Photosynth, Dalian 116024, Peoples R China..
    Boosting nitrogen reduction reaction by bio-inspired FeMoS containing hybrid electrocatalyst over a wide pH range2019In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 62, p. 282-288Article in journal (Refereed)
    Abstract [en]

    A facile preparation of bio-inspired and morphology controllable catalytic electrode FeS@MoS2/CFC, featuring a carbon fiber cloth (CFC) covered with FeS dotted MoS2 nanosheets, has been established. Synergy between the CFC as a self-standing conductive substrate and the FeS nanoparticle dotted MoS2 nanosheets with abundant active sites makes the noble-metal-free catalytic electrode FeS@MoS2/CFC highly efficient in nitrogen reduction reaction (NRR), with an ammonia production rate of 8.45 mu g h(-1) cm(-2) and excellent long-term stability at -0.5 V in pH neutral electrolyte. Further electrolysis in acidic and alkaline electrolytes revealed the overall NRR catalytic activity of this electrode over a wide pH range.

  • 6. Jiang, J.
    et al.
    Wang, M.
    Yan, W.
    Liu, X.
    Liu, J.
    Yang, J.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Highly active and durable electrocatalytic water oxidation by a NiB0.45/NiOx core-shell heterostructured nanoparticulate film2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 38, p. 175-184Article in journal (Refereed)
    Abstract [en]

    On the way to energy-efficient and cost-effective hydrogen production by electrochemical or photoelectrochemical water splitting, it is of primary importance to develop highly active and durable water oxidation electrocatalysts based on earth-abundant elements. Here we report a highly active, robust, cheap, and facilely fabricated O2-evolving catalyst on a Cu foil, NiB0.45-250/Cu, which forms a NiB0.45/NiOx core-shell heterostructured nanoparticulate film during anodic electrolysis. The performance of NiB0.45-250/Cu, to produce 10 mA cm−2 at 296 mV overpotential in 1 M KOH over 60 h, is at par with the best efficiency of earth-abundant electrocatalysts reported to date and surpasses that of IrO2-loaded copper electrode under identical conditions. Experimental evidence and theoretical calculations reveal the correlations of B/Ni atomic ratio and annealing temperature with the morphology, surface microtexture, electrochemical active surface area, and electrical conductivity of NiBx films. Optimal combination of these factors can evidently enhance the catalytic activity of nickel boride electrocatalysts.

  • 7.
    Li, Zhuwei
    et al.
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Hou, Jungang
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Zhang, Bo
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Cao, Shuyan
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Wu, Yunzhen
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Gao, Zhanming
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Nie, Xiaowa
    DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry. DUT, Inst Energy Sci & Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China..
    Two-dimensional Janus heterostructures for superior Z-scheme photocatalytic water splitting2019In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 59, p. 537-544Article in journal (Refereed)
    Abstract [en]

    Developing robust water splitting photocatalyst remains a pivot challenge for solar-to-fuel conversion. Herein, two-dimensional (2D) Janus bilayer heterostructures are reported by sulfur-vacancy-confined-in ZnIn2S4 (V-s-ZnIn2S4) and WO3 nanosheets as an all-solid-state Z-scheme prototype. First-principle calculations and experimental observations clearly confirm the spontaneous formation of this redox-mediator-free Z-scheme van der Waals heterostructure at atomic level, not only facilitating the space separation of photoexcited carriers with high charge density, enhancing charge dynamics and optimizing charge lifetime, but also accumulating electrons in conduction band of V-s-ZnIn2S4 and holes in valence band of WO3 by internal electric field through W-S bonds. After integrated by NiS quantum dots, novel 2D/2D NiS/V-s-ZnIn2S4/WO3 heterostructures with high stability exhibited an outstanding visible-light hydrogen evolution rate of 11.09 mmol g(-1)h(-1) and an apparent quantum efficiency about 72% at 420 nm, the highest value so far reported among the family of ZnIn(2)S(4 )photocatalysts. This work not only presents novel Janus heterostructures but also paves the atomic-level structural and interfacial design and the construction of 2D Janus bilayer Z-scheme heterojunctions for solar energy conversion applications.

  • 8.
    Lu, Huiran
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Hagberg, Johan
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Lindbergh, Göran
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry.
    Cornell, Ann
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Applied Electrochemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Li4Ti5O12 flexible, lightweight electrodes based on cellulose nanofibrils as binder and carbon fibers as current collectors for Li-ion batteries2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 39, p. 140-150Article in journal (Refereed)
    Abstract [en]

    TEMPO oxidized cellulose nanofibrils (TOCNF) were used as binder material to prepare bendable Li4Ti5O12 (LTO) electrodes. Carbon fiber (CF) layers were integrated as current collectors to enhance the mechanical properties and to increase the specific energy of the electrodes. These electrodes combined with CF current collectors (LTO/CF) show good electrochemical properties and are flexible, sustainable, mechanical and chemical stable, lightweight and produced by a water-based easy filtration process. An increase of the active material weight (LTO) from around 19% to 71% of the electrode and current collector combined weight is demonstrated with CF compared with a copper current collector. Additionally, preparation of the current collector material is non-expensive, quick and easy compared to that of carbon nanotube or graphene. To test the flexible battery application, 4000 times repeated bending was carried out on both the LTO electrodes and the LTO/CF electrodes. This had no significant effect on the morphology, mechanical and electrochemical properties of neither the LTO nor the LTO/CF electrodes. Addition of the CF layer improves the mechanical properties and specific capacity of the LTO-electrode. A thicker LTO electrode with only 2 wt% TOCNF is demonstrated which is promising for thicker electrodes with high energy density. A full cell was assembled with the LTO/CF as negative electrode and LiFePO4 (LFP)/CF as positive, which exhibited a stable cycling performance and good energy density.

  • 9. Saraf, D.
    et al.
    Chakraborty, S.
    Kshirsagar, A.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    In pursuit of bifunctional catalytic activity in PdS2 pseudo-monolayer through reaction coordinate mapping2018In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 49, p. 283-289Article in journal (Refereed)
    Abstract [en]

    We have investigated the photocatalytic efficiency and corresponding hydrogen and oxygen evolution reactions (HER and OER) through different functionalization of stable 1T palladium disulfide (PdS2) monolayer. The electronic structure calculations based on Density Functional Theory (DFT) formalism, have been performed along with the corresponding optical properties of functionalized and S-mono-vacancy defected 1T PdS2 monolayer. The optimum band gap required for water splitting makes this two-dimensional material an exciting promise for photocatalysis process. In this work, we have not only envisaged the photocatalytic activity, but also the specific reaction coordinates for HER and OER based on the adsorption energies of the intermediates of the individual reaction. Functionalization of 1T PdS2 monolayer is done by replacing the anion (S) site with P, N and C functionalized atoms and also by creating a mono-vacancy defect at the same site. We have also determined (i) the stability of the functionalized 1T PdS2 monolayer based on the phonon dispersion calculations and (ii) the respective work function of the individual systems. The steady optical response in the visible range is in favour of the photocatalytic activity of the monolayer, while the corresponding reaction coordinates predict the suitability of the functionalized and defected monolayer for HER and OER mechanism. The mono-vacancy defected and N-functionalized PdS⁠2 monolayer have emerged as the most promising systems for OER and HER activities respectively. Overall, we have predicted that the bifunctional catalytic activity can be achieved through functionalization and vacancy defect in PdS⁠2 monolayer.

  • 10. Shukla, V.
    et al.
    Araujo, R. B.
    Jena, N. K.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    The curious case of two dimensional Si2BN: A high-capacity battery anode material2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 41, p. 251-260Article in journal (Refereed)
    Abstract [en]

    The ubiquity of silicon in the semiconductor industry and its unique charge transport features has consistently fueled interest in this element and recent realization 2D silicene is a new feather in its cap. In what could be considered as opening up the Pandora's box with many possible virtues, buckled silicene, planar graphene and a host of other newly discovered 2D materials have redefined a whole new paradigm of research. To this end, the quest for new 2D materials and finding potential applications, particularly to the realm of energy storage, is a curiosity driven task. From first principle density functional theory studies, a newly reported graphene like 2D material Si2BN is investigated as a probable anode material for Li and Na ion batteries. In contrast to pristine silicene, which is inherently buckled, the material Si2BN is planar. However, an interesting transition from planar to buckled structure takes place upon subsequent adsorption of Li and Na ions. Concomitantly, this transition is associated with superior specific capacity (1158.5 and 993.0 mA h/g respectively for Li and Na) which is significantly higher than several other 2D analogues. Furthermore, the substrate Si2BN regains the planar structure on subsequent desorption of ions and stability of the material remains intact, as evidenced from ab initio molecular dynamics simulations. As we delve deep into the electronic structure and compute the diffusion pathways and barriers, it is observed that the ionic diffusion is very fast with significantly lesser barrier heights, particularly for Na-ion. These findings suggest that for the 2D Si2BN, there is no diminution in order to be a potential anode material for Li and Na ion batteries.

  • 11. Shukla, V.
    et al.
    Jena, N. K.
    Naqvi, S. R.
    Luo, W.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Modelling high-performing batteries with Mxenes: The case of S-functionalized two-dimensional nitride Mxene electrode2019In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 58, p. 877-885Article in journal (Refereed)
    Abstract [en]

    Recent upsurge in the two-dimensional (2D) materials have established their larger role on energy storage applications. To this end, Mxene represent a new paradigm extending beyond the realm of oft-explored elemental 2D materials beginning with graphene. Here in, we employed first principles modelling based on density functional theory to investigate the role of S-functionalized Nitride Mxenes as anodes for Li/Na ion batteries. To be specific, V 2 NS 2 and Ti 2 NS 2 have been explored with a focus on computing meaningful descriptors to quantify these 2D materials to be optimally performing electrodes. The Li/Na ion adsorption energies are found to be high (&gt;-2 eV) on both the surfaces and associated with significant charge transfer. Interestingly, this ion intercalation can reach up to multilayers which essentially affords higher specific capacity for the substrate. Particularly, these two 2D materials (V 2 NS 2 and Ti 2 NS 2 ) have been found to be more suitable for Li-ion batteries with estimated theoretical capacities of 299.52 mAh g −1 and 308.28 mAh g −1 respectively. We have also probed the diffusion barriers of ion migration on these two surfaces and these are found to be ultrafast in nature. All these unique features qualify these Mxenes to be potential anode materials for rechargeable batteries and likely to draw imminent attention.

  • 12. Song, Lin
    et al.
    Wang, Weijia
    Koerstgens, Volker
    Gonzalez, Daniel Mosegui
    Loehrer, Franziska C.
    Schaffer, Christoph J.
    Schlipf, Johannes
    Peters, Kristina
    Bein, Thomas
    Fattakhova-Rohlfing, Dina
    Roth, Stephan V.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. Photon Science, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany.
    Mueller-Buschbaum, Peter
    In situ study of spray deposited titania photoanodes for scalable fabrication of solid-state dye-sensitized solar cells2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 40, p. 317-326Article in journal (Refereed)
    Abstract [en]

    Spray coating, a cost-effective and scalable technique, has been employed for fabricating titania films for solidstate dye-sensitized solar cells (ssDSSCs). The spray deposition of films is inherently based on kinetic processes with great complexity, which poses great challenges in its understanding. In the present work, the kinetics of the structure evolution of deposited films are investigated by in situ grazing-incidence small-angle x-ray scattering during spray deposition. The spray-solution is prepared via a polystyrene-block-polyethylene oxide (PS-b-PEO) template assisted sol-gel synthesis. It is turned into nanostructured titania/PS-b-PEO composite films via spray deposition. The information about nanostructure length scales of the composite film is obtained in real-time and in situ, revealing the morphological evolution during the spray deposition. The resulting mesoporous titania films serve as photoanodes of ssDSSCs, which couple with the solution-cast hole transport layer to form the active layers. The well working ssDSSCs demonstrate the successful use of spray deposition as a large-scale manufacturing process for photoanodes.

  • 13.
    Watcharatharapong, Teeraphat
    et al.
    Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 530, SE-75121 Uppsala, Sweden..
    T-Thienprasert, Jiraroj
    Kasetsart Univ, Fac Sci, Dept Phys, Bangkok 10900, Thailand..
    Chakraborty, Sudip
    Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 530, SE-75121 Uppsala, Sweden..
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Defect formations and pH-dependent kinetics in krohnkite Na2Fe (SO4)(2)center dot 2H(2)O based cathode for sodium-ion batteries: Resembling synthesis conditions through chemical potential landscape2019In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 55, p. 123-134Article in journal (Refereed)
    Abstract [en]

    Thermodynamics and kinetics of intrinsic point defects in Na2Fe(SO4)(2)center dot 2H(2)O, a high-voltage cathode for Na-ion batteries, are studied by means of first-principles density functional theory. Electronic structures of charged defects are calculated to study their influences towards electronic and electrochemical properties as well as to probe hole polaron formation. As defect formation energy strongly depends on atomic chemical potentials, we initiate a systematic approach to determine their valid ranges for the pentrary Na-Fe-S-O-H compound under thermodynamic equilibria and correlate them with approximated pH parameters in solution-based synthesis. Given chemical potential landscape and formation energy, we find that Fe-Na(1+), V-Na(1-,0) and Na-Fe(1-,0) are dominant and their concentrations could be manipulated through pH condition and oxygen content in the precursor solution. It is predicted that the channel blockage due to Fe-Na would appear under strong acidic growth condition but could be diminished under weak acidic condition (4.7 <= pH <= 5.6) where Na-Fe facilitates a faster migration between each diffusion channel. Our results do not only explain the origin of intercalation mechanism and improved electronic conduction, but also demonstrates the pH influence towards conductivities in the cathode material.

  • 14.
    Zhang, Fuguo
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Cong, Jiayan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Li, Yuanyuan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Bergstrand, Jan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Liu, Haichun
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Cai, Bin
    State Key Laboratory of Fine Chemicals, Dalian University of Technology (DUT).
    Hajian, Alireza
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Yao, Zhaoyang
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Wang, Linqin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Hao, Yan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Yang, Xichuan
    State Key Laboratory of Fine Chemicals, Dalian University of Technology (DUT).
    Gardner, James M.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Ågren, Hans
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Widengren, Jerker
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Kloo, Lars
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry. State Key Laboratory of Fine Chemicals, Dalian University of Technology (DUT).
    A facile route to grain morphology controllable perovskite thin films towards highly efficient perovskite solar cells2018In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 53, p. 405-414Article in journal (Refereed)
    Abstract [en]

    Perovskite photovoltaics have recently attracted extensive attention due to their unprecedented high power conversion efficiencies (PCEs) in combination with primitive manufacturing conditions. However, the inherent polycrystalline nature of perovskite films renders an exceptional density of structural defects, especially at the grain boundaries (GBs) and film surfaces, representing a key challenge that impedes the further performance improvement of perovskite solar cells (PSCs) and large solar module ambitions towards commercialization. Here, a novel strategy is presented utilizing a simple ethylammonium chloride (EACl) additive in combination with a facile solvent bathing approach to achieve high quality methyammonium lead iodide (MAPbI3) films. Well-oriented, micron-sized grains were observed, which contribute to an extended carrier lifetime and reduced trap density. Further investigations unraveled the distinctively prominent effects of EACl in modulating the perovskite film quality. The EACl was found to promote the perovskite grain growing without undergoing the formation of intermediate phases. Moreover, the EACl was also revealed to deplete at relative low temperature to enhance the film quality without compromising the beneficial bandgap for solar cell applications. This new strategy boosts the power conversion efficiency (PCE) to 20.9% and 19.0% for devices with effective areas of 0.126 cm2 and 1.020 cm2, respectively, with negligible current hysteresis and enhanced stability. Besides, perovskite films with a size of 10 × 10 cm2, and an assembled 16 cm2(5 × 5 cm2 module) perovskite solar module with a PCE of over 11% were constructed.

  • 15.
    Zhu, Bin
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Energy Technology, Heat and Power Technology. Hubei University, China.
    Wang, Baoyuan
    Wang, Yi
    Raza, Rizwan
    Tan, Wenyi
    Kim, Jung-Sik
    van Aken, Peter A.
    Lund, Peter
    Charge separation and transport in La0.6Sr0.4Co0.2Fe0.8O3-delta and ion-doping ceria heterostructure material for new generation fuel cell2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 37, p. 195-202Article in journal (Refereed)
    Abstract [en]

    Functionalities in heterostructure oxide material interfaces are an emerging subject resulting in extraordinary material properties such as great enhancement in the ionic conductivity in a heterostructure between a semiconductor SrTiO3 and an ionic conductor YSZ (yttrium stabilized zirconia), which can be expected to have a profound effect in oxygen ion conductors and solid oxide fuel cells [1-4]. Hereby we report a semiconductorionic heterostructure La0.6Sr0.4Co0.2Fe0.8O3-delta (LSCF) and Sm-Ca co-doped ceria (SCDC) material possessing unique properties for new generation fuel cells using semiconductor-ionic heterostructure composite materials. The LSCF-SCDC system contains both ionic and electronic conductivities, above 0.1 S/cm, but used as the electrolyte for the fuel cell it has displayed promising performance in terms of OCV (above 1.0 V) and enhanced power density (ca. 1000 mW/cm(2) at 550 degrees C). Such high electronic conduction in the electrolyte membrane does not cause any short-circuiting problem in the device, instead delivering enhanced power output. Thus, the study of the charge separation/transport and electron blocking mechanism is crucial and can play a vital role in understanding the resulting physical properties and physics of the materials and device. With atomic level resolution ARM 200CF microscope equipped with the electron energy-loss spectroscopy (EELS) analysis, we can characterize more accurately the buried interface between the LSCF and SCDC further reveal the properties and distribution of charge carriers in the heterostructures. This phenomenon constrains the carrier mobility and determines the charge separation and devices' fundamental working mechanism; continued exploration of this frontier can fulfill a next generation fuel cell based on the new concept of semiconductor-ionic fuel cells (SIFCs).

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