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  • 1.
    Hussain, Tanveer
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    Chakraborty, Sudip
    De Sarkar, Abir
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain2014In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 105, no 12, p. 123903-Article in journal (Refereed)
    Abstract [en]

    The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H-2 molecules with H-2 storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H-2 molecules has been found ideal for practical H-2 storage materials.

  • 2.
    Hussain, Tanveer
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Chakraborty, Sudip
    Kang, T. W.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material2015In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, no 3, p. 634-639Article in journal (Refereed)
    Abstract [en]

    The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H-2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H-2-storage capacity of 11.88 and 8.70 wt% for the BC3-CLi4 and BC3-OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.

  • 3.
    Hussain, Tanveer
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden and University of Queensland, Australia.
    Islam, M. S.
    Rao, G. S.
    Panigrahi, P.
    Gupta, D.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden and Dongguk University, Korea.
    Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer2015In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 26, no 27, article id 275401Article in journal (Refereed)
    Abstract [en]

    Owing to its high energy density, the potential of hydrogen (H-2) as an energy carrier has been immense, however its storage remains a big obstacle and calls for an efficient storage medium. By means of density functional theory (DFT) in spin polarized generalized gradient approximation (GGA), we have investigated the structural, electronic and hydrogen storage properties of a light alkali metal (Li, Na) functionalized fluorographene monolayer (FG). Metal adatoms bind to the FG with significantly high binding energy, much higher than their cohesive energies, which helps to achieve a uniform distribution of metal adatoms on the monolayer and consequently ensure reversibility. Due to a difference of electronegativities, each metal adatom transfers a substantial amount of its charge to the FG monolayer and attains a partial positive state, which facilitates the adsorption of multiple H-2 molecules around the adatoms by electrostatic as well as van der Waals interactions. To get a better description of H-2 adsorption energies with metal-doped systems, we have also performed calculations using van der Waals corrections. For both the functionalized systems, the results indicate a reasonably high H-2 storage capacity with H2 adsorption energies falling into the range for the practical applications.

  • 4.
    Hussain, Tanveer
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ.
    Maark, Tuhina Adit
    Chakraborty, Sudip
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM). Uppsala Univ.
    Improvement in Hydrogen Desorption from - and -MgH2 upon Transition-Metal Doping2015In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, no 12, p. 2557-2561Article in journal (Refereed)
    Abstract [en]

    A thorough study of the structural, electronic, and hydrogen-desorption properties of - and -MgH2 phases substituted by selected transition metals (TMs) is performed through first-principles calculations based on density functional theory (DFT). The TMs considered herein include Sc, V, Fe, Co, Ni, Cu, Y, Zr, and Nb, which substitute for Mg at a doping concentration of 3.125% in both the hydrides. This insertion of TMs causes a variation in the cell volumes of - and -MgH2. The majority of the TM dopants decrease the lattice constants, with Ni resulting in the largest reduction. From the formation-energy calculations, it is predicted that except for Cu and Ni, the mixing of all the selected TM dopants with the MgH2 phases is exothermic. The selected TMs also influence the stability of both - and -MgH2 and cause destabilization by weakening the MgH bonds. Our results show that doping with certain TMs can facilitate desorption of hydrogen from - and -MgH2 at much lower temperatures than from their pure forms. The hydrogen adsorption strengths are also studied by density-of-states analysis.

  • 5.
    Hussain, Tanveer
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    Panigrahi, Puspamitra
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    Sensing propensity of a defected graphane sheet towards CO, H2O and NO22014In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 25, no 32, p. 325501-Article in journal (Refereed)
    Abstract [en]

    We have used density functional theory to investigate the sensing property of a hydrogenated graphene sheet (graphane) towards CO, H2O and NO2 gas molecules. Though the pristine graphane sheet is found not to have sufficient affinity towards the mentioned gas molecules, the defected sheet (removing few surface H atoms) has a strong affinity towards the gas molecules. While CO and H2O are found to be weakly physisorbed, the NO2 molecules are found to be strongly chemi-sorbed to the defected graphane sheet. With NO2, the N(p) and O(p) states are found to have strong hybridization with the most active C(p) states which lie at the defected site of the graphane sheet. While increasing the coverage effect of the mentioned gas molecules toward the defected sheet, the adsorption energies do not change significantly. At the same time, the work function of the defected graphane sheet shows an increasing trend while adsorbed with CO, H2O and NO2 gas molecules, opening up the possibilities for a future gas sensor.

  • 6. Islam, M. S.
    et al.
    Hussain, Tanveer
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden, Univ Queensland, Australia.
    Rao, G. S.
    Panigrahi, P.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants2016In: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 228, p. 317-321Article in journal (Refereed)
    Abstract [en]

    Density functional theory (DFT) level calculations were performed to study the interaction of hydrogenated graphene (CH) monolayer towards methane (CH4) gas molecules. The structural, electronic and gas sensing properties of pure, defected and light metal-doped CH monolayer were investigated. For the pristine CH, the estimated binding energy of CH4 fell short of the desired physisorption range and limit its gas sensing application at ambient conditions. However, upon crafting defects on pure CH layer by introducing hydrogen vacancies, a sharp increase in adsorption energies were observed when the CH4 molecules approached the defected sites of CH. Further, the effect of metal doping was studied by uniformly distributing light metal adatoms on CH monolayer which significantly enhanced the CH4 adsorption. To have better accuracy in calculating adsorption energies, we have incorporated van der Waals type corrections to our calculations for these weakly interacting systems.

  • 7. Mahabal, M.S.
    et al.
    Deshpande, M.D.
    Hussain, Tanveer
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala Universit, Sweden.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala Universit, Sweden.
    Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases2015In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641Article in journal (Refereed)
    Abstract [en]

    By using first-principles calculations based on density functional theory, we study the adsorption efficiency of a BC<inf>3</inf> sheet for various gases, such as CO, CO<inf>2</inf>, NO, NO<inf>2</inf>, and NH<inf>3</inf>. The optimal adsorption position and orientation of these gas molecules on the BC<inf>3</inf> surface is determined and the adsorption energies are calculated. Among the gas molecules, CO<inf>2</inf> is predicted to be weakly adsorbed on the graphene-like BC<inf>3</inf> sheet, whereas the NH<inf>3</inf> gas molecule shows a strong interaction with the BC<inf>3</inf> sheet. The charge transfer between the molecules and the sheet is discussed in terms of Bader charge analysis and density of states. The calculated work function of BC<inf>3</inf> in the presence of CO, CO<inf>2</inf>, and NO is greater than that of a bare BC<inf>3</inf> sheet. The decrease in the work function of BC<inf>3</inf> sheets in the presence of NO<inf>2</inf> and NH<inf>3</inf> further explains the affinity of the sheet towards the gas molecules. The energy gap of the BC<inf>3</inf> sheets is sensitive to the adsorption of the gas molecules, which implies possible future applications in gas sensors.

  • 8. Ragupathi, V.
    et al.
    Safiq, M.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Sweden.
    Panigrahi, P.
    Hussain, Tanveer
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Sweden.
    Raman, S.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Sweden.
    Nagarajan, G. S.
    Enhanced electrochemical performance of LiMnBO3 with conductive glassy phase: a prospective cathode material for lithium-ion battery2017In: Ionics (Kiel), ISSN 0947-7047, E-ISSN 1862-0760, Vol. 23, no 7, p. 1645-1653Article in journal (Refereed)
    Abstract [en]

    LiMnBO3 has been identified as a promising cathode material for next-generation lithium-ion batteries. In this study, LiMnBO3 along with glassy lithium borate material (LiMnBO3 (II)) is synthesized by sol-gel method. X-ray diffraction (XRD) analysis depicts the existence of LiBO2 glassy phase along with m-LiMnBO3 phase. Transmission electron microscopy (TEM) analysis confirms the presence of LiBO2 glassy phase. An enhanced electrical conductivity of 3.64 x 10(-7) S/cm is observed for LiMnBO3 (II). The LiBO2 glassy phase is found to promote the Li reaction kinetics in LiMnBO3 (II). The synthesized LiMnBO3 (II) delivers a first discharge capacity of 310 mAh g(-1) within a potential window of 1.5-4.5 V at C/10 rate. Further, a discharge capacity of 186 mAh g(-1) at the 27th cycle shows a better cycle performance. The enhanced capacity is due to the presence of LiBO2 glassy phase and more than one Li-ion transfer in the lithium-rich stoichiometry of LiMnBO3 (II). Density functional theory calculation reveals the exact electronic structure of m-LiMnBO3 with a band gap of 3.05 eV. A charge transfer mechanism is predicted for delithiation process of m-LiMnBO3.

  • 9. Rao, G. S.
    et al.
    Hussain, Tanveer
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden; University of Queensland, Australia.
    Islam, M. S.
    Sagynbaeva, M.
    Gupta, D.
    Panigrahi, P.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University, Sweden.
    Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture2016In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 27, no 1, article id 015502Article in journal (Refereed)
    Abstract [en]

    This work aims to efficiently capture CO2 on two-dimensional (2D) nanostructures for effective cleaning of our atmosphere and purification of exhausts coming from fuel engines. Here, we have performed extensive first principles calculations based on density functional theory (DFT) to investigate the interaction of CO2 on a recently synthesized ZnO monolayer (ZnO-ML) in its pure, defected and functionalized form. A series of rigorous calculations yielded the most preferential binding configurations of the CO2 gas molecule on a ZnO-ML. It is observed that the substitution of one oxygen atom with boron, carbon and nitrogen on the ZnO monolayer resulted into enhanced CO2 adsorption. Our calculations show an enriched adsorption of CO2 on the ZnO-ML when substituting with foreign atoms like B, C and N. The improved adsorption energy of CO2 on ZnO suggests the ZnO-ML could be a promising candidate for future CO2 capture.

  • 10. Sagynbaeva, Myskal
    et al.
    Hussain, Tanveer
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Panigrahi, Puspamitra
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Complementing the adsorption energies of CO2, H2S and NO2 to h-BN sheets by doping with carbon2015In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 109, no 5, article id 57008Article in journal (Refereed)
    Abstract [en]

    We predict the adsorption proficiency of hexagonal boron nitride (h-BN) sheets to toxic gas molecules like CO2, H2S and NO2 on the basis of first-principles density functional theory calculations. The computed energies predict the pristine h-BN sheet to have very little affinity towards the mentioned gas molecules. However, while doping C at the N site of the h-BN sheet brings a significant enhancement to the estimated adsorption energies, doping C at B site of the sheet is found to be energetically not so favorable. To have a higher coverage effect, the concentration of C doping on the h-BN sheet is further increased which resulted in upsurging the adsorption energies for the mentioned gas molecules. Among the three, CO2, H2S are found to be physisorbed to the C-doped h-BN sheets, where as the C-doped sheets are found to have strong affinity towards NO2 gas molecules. Copyright (C) EPLA, 2015

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