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Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. (Brinck group)ORCID iD: 0000-0003-3832-2331
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. The thesis also covers the study of corrosion of copper-based materials. The latter is motivated by the proposed use of copper as encapsulating material for spent nuclear fuel in Sweden.

In close collaboration with experimental groups, state-of-the-art computational methods were employed for the study of chemistry at the atomic scale. First, oxidation of nanoparticulate copper was examined in anoxic aqueous media in order to better understand the copper-water thermodynamics in relation to the corrosion of copper material under oxygen free conditions. With a similar ambition, the water-cuprite interface was investigated with regards to its chemical composition and reactivity. This was compared to the behavior of methanol and hydrogen sulfide at the cuprite surface.

An overall ambition during the development of computational methods for the analysis of chemical bonding was to bridge the gap between molecular and materials chemistry. Theory and results are thus presented and applied in both a molecular and a solid-state framework. A new property, the local electron attachment energy, for the characterization of a compound’s local electrophilicity was introduced. Together with the surface electrostatic potential, the new property predicts and rationalizes regioselectivity and trends of molecular reactions, and interactions on metal and oxide nanoparticles and extended surfaces.

Detailed atomistic understanding of chemical processes is a prerequisite for the efficient development of chemistry. We therefore envisage that the results of this thesis will find widespread use in areas such as heterogeneous catalysis, drug discovery, and nanotechnology.

Abstract [sv]

Den kemiska bindningen – en hörnsten inom naturvetenskapen och oumbärlig för allt liv – är det centrala temat i den här avhandlingen. Både grundläggande och tillämpade aspekter behandlas. Detta inkluderar utvecklingen av nya beräkningsmetoder för förståelse och karaktärisering av kemiska interaktioner. Dessutom behandlas korrosion av kopparbaserade material. Det sistnämnda är motiverat av förslaget att använda koppar som inkapslingsmaterial för hanteringen av kärnavfall i Sverige.

Kvantkemiska beräkningsmetoder enligt state-of-the-art har använts för att studera kemi på atomnivå, detta i nära sammabete med experimentella grupper. Initialt studerades oxidation av kopparnanopartiklar under syrgasfria och vattenrika förhållanden. Detta för att bättre kartlägga koppar-vattensystemets termodynamik. Av samma orsak detaljstuderades även gränsskiktet mellan vatten och kuprit med fokus på dess kemiska sammansättning och reaktivitet. Resultaten har jämförts med metanols och vätesulfids kemiska beteende på ytan av kuprit.

En övergripande målsättningen under arbetet med att utveckla nya beräkningsbaserade analysverktyg för kemiska bindningar har varit att överbrygga gapet mellan molekylär- och materialkemi. Därför presenteras teoretiska aspekter samt tillämpningar från både ett molekylärt samt ett fast-fas perspektiv. En ny deskriptor för karaktärisering av föreningars lokala elektrofilicitet har introducerats – den lokala elektronadditionsenergin. Tillsammans med den elektrostatiska potentialen uppvisar den nya deskriptorn förmåga att förutsäga samt förklara regioselektivitet och trender för molekylära reaktioner, och för interaktioner på metal- och oxidbaserade nanopartiklar och ytor.

En detaljerad förståelse av kemiska processer på atomnivå är en nödvändighet för ett effektivt utvecklande av kemivetenskapen. Vi förutspår därför att resultaten från den här avhandlingen kommer att få omfattande användning inom områden som heterogen katalys, läkemedelsdesign och nanoteknologi.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2017. , p. 143
Series
TRITA-CHE-Report, ISSN 1654-1081 ; 2017:35
Keywords [en]
computational chemistry, density functional theory, chemical interactions, reactivity descriptors, copper corrosion, surface and materials science, nucleophilic substitution reactions, heterogeneous catalysis, transition metal oxides, nanotechnology
Keywords [sv]
beräkningskemi, täthetsfunktionalteori, kemiska interaktioner, reaktivitetsdeskriptorer, kopparkorrosion, yt- och materialvetenskap, nukleofila substitutionsreaktioner, heterogen katalys, överångsmetalloxider, nanoteknologi
National Category
Chemical Sciences Materials Chemistry Organic Chemistry Physical Chemistry Theoretical Chemistry
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-213028ISBN: 978-91-7729-506-8 (print)OAI: oai:DiVA.org:kth-213028DiVA, id: diva2:1136623
Public defence
2017-09-29, F3 (rumsnr: 132), Lindstedtsvägen 26, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20170829

Available from: 2017-08-29 Created: 2017-08-28 Last updated: 2017-08-29Bibliographically approved
List of papers
1. Searching for the thermodynamic limit - a DFT study of the step-wise water oxidation of the bipyramidal Cu-7 cluster
Open this publication in new window or tab >>Searching for the thermodynamic limit - a DFT study of the step-wise water oxidation of the bipyramidal Cu-7 cluster
2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 6, p. 2452-2464Article in journal (Refereed) Published
Abstract [en]

Oxidative degradation of copper in aqueous environments is a major concern in areas such as catalysis, electronics and construction engineering. A particular challenge is to systematically investigate the details of this process for non-ideal copper surfaces and particles under the conditions found in most real applications. To this end, we have used hybrid density functional theory to study the oxidation of a Cu-7 cluster in water solution. Especially, the role of a large water coverage is explored. This has resulted in the conclusion that, under atmospheric H-2 pressures, the thermodynamically most favored state of degradation is achieved upon the generation of four H-2 molecules (i.e. Cu-7 + 8H(2)O -> Cu-7(OH)(8) + 4H(2)) in both condensed and gas phases. This state corresponds to an average oxidation state below Cu(I). The calculations suggest that the oxidation reaction is slow at ambient temperatures with the water dissociation as the rate-limiting step. Our findings are expected to have implication for, among other areas, the copper catalyzed water-gas shift reaction, and for the general understanding of copper corrosion in aqueous environments.

Keywords
Gas Shift Reaction, Small Copper Clusters, Continuum Dielectric Theory, Solvation Free-Energies, Near-Ambient Conditions, Ab-Initio, Dissociative Adsorption, Structure Sensitivity, Hyperfine-Structure, Fundamental-Aspects
National Category
Physical Sciences Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-141318 (URN)10.1039/c3cp53865f (DOI)000329926700032 ()2-s2.0-84892606991 (Scopus ID)
Note

QC 20140214

Available from: 2014-02-14 Created: 2014-02-13 Last updated: 2017-12-06Bibliographically approved
2. Aqueous Solvation and Surface Oxidation of the Cu7 Nanoparticle: Insights from Theoretical Modeling
Open this publication in new window or tab >>Aqueous Solvation and Surface Oxidation of the Cu7 Nanoparticle: Insights from Theoretical Modeling
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 3, p. 1977-1988Article in journal (Refereed) Published
Abstract [en]

The current understanding on: the behavior of nano particles in solution is limited. We have studied tho effects of the aqueous environment on the anoxic oxidation of a Cu-7 riannpartide using a range of different computational solvation models. On the basis of a series of hydroxylated Cu-7(H2O)(y)(OH)x structures, the performance of standard continuum models have been compared to discrete models including up to, and beyond, the second solvation layer. Both full quantum chemical 4 (DFT: PBEO-D3) and QM/MM (PBEO/EPP1) computations were employed in the analysis. The Cu-7 structures were solvated in water nanodroplets and studied by molecular dynamics simulations. On the basis of the simulations, we were able to identify new modes of H2O interactions with the Cu(7)particle, modes that were previously considered unbeneficial. All solvation models favor the "Same equilibrium oxidation state corresponding to a Cu(I)OH surface species. However, for quantitative energy comparison of similar- systems, our results suggest the use of a combined water cinst07cniftinuum model including at least a first explicit solvation shell for energetic comparisons. Nevertheless, the second solvatiOn:thell is -important for identifying representative inner solvation shell structures.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-182781 (URN)10.1021/acs.jpcc.5b11361 (DOI)000369116100069 ()2-s2.0-84956690572 (Scopus ID)
Note

QC 20160223

Available from: 2016-02-23 Created: 2016-02-23 Last updated: 2017-11-30Bibliographically approved
3. The Surface Structure of Cu2O(100)
Open this publication in new window or tab >>The Surface Structure of Cu2O(100)
Show others...
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 8, p. 4373-4381Article in journal (Refereed) Published
Abstract [en]

Despite the industrial importance of copper oxides, the nature of the (100) surface of Cu2O has remained poorly understood. The surface has previously been subject to several theoretical and experimental studies, but has until now not been investigated by atomically resolved microscopy or high-resolution photoelectron spectroscopy. Here we determine the atomic structure and electronic properties of Cu2O(100) by a combination of multiple experimental techniques and simulations within the framework of density functional theory (DFT). Low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) characterized the three ordered surface structures found. From DFT calculations, the structures are found to be energetically ordered as (3,0;1,1), c(2 x 2), and (1 x 1) under ultrahigh vacuum conditions. Increased oxygen pressures induce the formation of an oxygen terminated (1 x 1) surface structure. The most common termination of Cu2O(100) has previously been described by a (3 root 2 x root 2)R45 degrees unit cell exhibiting a LEED pattern with several missing spots. Through atomically resolved STM, we show that this structure instead is described by the matrix (3,0;1,1). Both simulated STM images and calculated photoemission core level shifts compare favorably with the experimental results.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-184532 (URN)10.1021/acs.jpcc.5b11350 (DOI)000371562000024 ()2-s2.0-84960171601 (Scopus ID)
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Note

QC 20160406

Available from: 2016-04-06 Created: 2016-04-01 Last updated: 2017-11-30Bibliographically approved
4. Reactivity at the Cu2O(100):Cu-H2O interface: a combined DFT and PES study
Open this publication in new window or tab >>Reactivity at the Cu2O(100):Cu-H2O interface: a combined DFT and PES study
Show others...
2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 44, p. 30570-30584Article in journal (Refereed) Published
Abstract [en]

The water-cuprite interface plays an important role in dictating surface related properties. This not only applies to the oxide, but also to metallic copper, which is covered by an oxide film under typical operational conditions. In order to extend the currently scarce knowledge of the details of the water-oxide interplay, water interactions and reactions on a common Cu2O(100):Cu surface have been studied using high-resolution photoelectron spectroscopy (PES) as well as Hubbard U and dispersion corrected density functional theory (PBE-D3+U) calculations up to a bilayer water coverage. The PBE-D3+U results are compared with PBE, PBE-D3 and hybrid HSE06-D3 calculation results. Both computational and experimental results support a thermodynamically favored, and H2O coverage independent, surface OH coverage of 0.25-0.5 ML, which is larger than the previously reported value. The computations indicate that the results are consistent also for ambient temperatures under wet/humid and oxygen lean conditions. In addition, both DFT and PES results indicate that the initial (3,0; 1,1) surface reconstruction is lifted upon water adsorption to form an unreconstructed (1 x 1) Cu2O(100) structure.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016
Keywords
Initio Molecular-Dynamics, Density-Functional Theory, Total-Energy Calculations, Wave Basis-Set, Water-Adsorption, Oxide Surfaces, Fundamental-Aspects, Cu2o(111) Surfaces, Crystal Surfaces, Distilled Water
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-198919 (URN)10.1039/c6cp04410g (DOI)000388492900038 ()27785495 (PubMedID)
Funder
Knut and Alice Wallenberg FoundationSwedish Research Council
Note

QC 20170127

Available from: 2017-01-27 Created: 2016-12-22 Last updated: 2017-11-29Bibliographically approved
5. Computational Analysis of the Early Stage of Cuprous Oxide Sulphidation: A Top-Down Process
Open this publication in new window or tab >>Computational Analysis of the Early Stage of Cuprous Oxide Sulphidation: A Top-Down Process
2017 (English)In: Corrosion Engineering, Science and Technology, ISSN 1478-422X, E-ISSN 1743-2782, Vol. 52, no S1, p. 50-53Article in journal (Refereed) Published
Abstract [en]

The initial steps of Cu2O sulphidation to Cu2S have been studied using plane-wave density functional theory at the PBE-D3+U level of sophistication. Surface adsorption and dissociation of H2S and H2O, as well as the replacement reaction of lattice oxygen with sulphur, have been investigated for the most stable (111) and (100) surface facets under oxygen-lean conditions. We find that the (100) surface is more susceptible to sulphidation than the (111) surface, promoting both H2S adsorption, dissociation and the continued oxygen–sulphur replacement. The results presented in this proceeding bridge previous results from high-vacuum experiments on ideal surface to more realistic corrosion conditions and set the grounds for future mechanistic studies. Potential implications on the long-term final disposal of spent nuclear fuel are discussed.

Keywords
Density functional theory, sulphidation, cuprite (Cu2O), corrosion, water (H2O), hydrogen sulphide (H2S), nuclear waste disposal, chalcocite (Cu2S)
National Category
Chemical Sciences
Research subject
Materials Science and Engineering; Chemistry; Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-212933 (URN)10.1080/1478422X.2017.1284393 (DOI)
Note

QC 20170829

Available from: 2017-08-24 Created: 2017-08-24 Last updated: 2017-08-29Bibliographically approved
6. Dehydrogenation of methanol on Cu2O(100) and (111)
Open this publication in new window or tab >>Dehydrogenation of methanol on Cu2O(100) and (111)
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2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 24Article in journal (Refereed) Published
Abstract [en]

Adsorption and desorption of methanol on the (111) and (100) surfaces of  Cu2O have been studied using high-resolution photoelectron spectroscopy in the temperature range 120–620 K, in combination with density functional theorycalculations and sum frequency generation spectroscopy. The bare (100) surfaceexhibits a (3,0; 1,1) reconstruction but restructures during the adsorption process into a Cu-dimer geometry stabilized by methoxy and hydrogen binding in Cu-bridge sites. During the restructuring process, oxygen atoms from the bulk that can host hydrogen appear on the surface. Heating transforms methoxy to formaldehyde, but further dehydrogenation is limited by the stability of the surface and the limited access to surface oxygen. The (√3 × √3)R30°-reconstructed (111) surface is based on ordered surface oxygen and copper ions and vacancies, which offers a palette of adsorption and reaction sites. Already at 140 K, a mixed layer of methoxy, formaldehyde, and CHxOy is formed. Heating to room temperature leaves OCH and CHx. Thus both CH-bond breaking and CO-scission are active on this  surface at low temperature. The higher ability to dehydrogenate methanol on (111) compared to (100) is explained by the multitude of adsorption sites and, in particular, the availability of surfaceoxygen.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2017
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-211786 (URN)10.1063/1.4989472 (DOI)000404302600033 ()2-s2.0-85021446807 (Scopus ID)
Note

QC 20170816

Available from: 2017-08-13 Created: 2017-08-13 Last updated: 2017-11-10Bibliographically approved
7. Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding
Open this publication in new window or tab >>Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding
2016 (English)In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 120, no 50, p. 10023-10032Article in journal (Refereed) Published
Abstract [en]

A new local property, the local electron attachment energy [E(r)], is introduced and is demonstrated to, be a useful guide to predict intermolecular interactions and chemical reactivity. The E(r) is analogous to the average local ionization energy but indicates susceptibility toward interactions with nucleophiles rather than electrophiles. The functional form E(r) is motivated based on Janak's theorem and the piecewise linear energy dependence of electron addition to atomic and molecular systems. Within the generalized Kohn-Sham method (GKS-DFT), only the virtual orbitals with negative eigenvalues contribute to E(r). In the, present study, E(r) has been computed from orbitals obtained from GKS-DFT computations with a hybrid exchange correlation functional. It is shown that E(r) computed on a molecular isodengty surface, E-S(r), reflects the regioselectivity and relative reactivity for nucleophilic aromatic substitution, nucleophilic addition to activated double bonds, and formation of halogen bonds. Good to excellent correlations between experimental or theoretical measures of interaction strengths and minima in E-S(r) (E-S,E-min) are demonstrated.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-200209 (URN)10.1021/acs.jpca.6b10142 (DOI)000390735700014 ()
Funder
Swedish Research Council
Note

QC 20170202

Available from: 2017-02-02 Created: 2017-01-23 Last updated: 2017-08-28Bibliographically approved
8. Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy
Open this publication in new window or tab >>Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy
2017 (English)In: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 82, no 6, p. 3072-3083Article in journal (Refereed) Published
Abstract [en]

A local multiorbital electrophilicity descriptor, the local electron attachment energy [E(r)], is used to study the nucleophilic aromatic substitution reactions of SNAr and VNS (vicarious nucleophilic substitution). E(r) considers all virtual orbitals below the free electron limit and is determined on the molecular isodensity contour of 0.004 atomic units. Good (R-2 = 0.83) to excellent (R-2 = 0.98) correlations are found between descriptor values and experimental reactivity data for six series of electron deficient arenes. These include homo- and heteroarenes, rings of five to six atoms, and a variety of fluorine, bromine, and hydride leaving groups. The solvent, temperature, and nucleophile are in addition varied across the series. The surface E(r) [E-s(r)] is shown to provide reactivity predictions better than those of transition-state calculations for a concerted SNAr reaction with a bromine substantially stronger than those of LUMO energies, and is overall more reliable than the molecular electrostatic potential. With the use of E-s(r), one can identify the various electrophilic sites within a molecule and correctly predict isomeric distributions. Since the calculations of E-s(r) are computationally inexpensive, the descriptor offers fast but accurate reactivity predictions for the important nucleophilic aromatic substitution class of reactions. Applications in, e.g., drug discovery, synthesis, and toxicology studies are envisaged.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-205458 (URN)10.1021/acs.joc.7b00059 (DOI)000397077500027 ()28195731 (PubMedID)2-s2.0-85015645472 (Scopus ID)
Note

QC 20170522

Available from: 2017-05-22 Created: 2017-05-22 Last updated: 2017-08-28Bibliographically approved
9. Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Nanostructural Effects in Gold and Platinum Catalysis
Open this publication in new window or tab >>Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Nanostructural Effects in Gold and Platinum Catalysis
2017 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126Article in journal (Refereed) Published
Abstract [en]

Crystalline surfaces of gold are chemically inert, whereas nanoparticles of gold are excellent catalysts for many reactions. The catalytic properties of nanostructured gold have been connected to increased binding affinities of reactant molecules to low-coordinated Au atoms. Here we show that the high reactivity at these sites is a consequence of the formation of σ-holes, i.e. maxima in the surface electrostatic potential (Vs,max) due to the overlap of mainly the valence s-orbitals when forming the bonding σ-orbitals. The σ-holes are binding sites for Lewis bases, and binding energies correlate with magnitudes of the Vs,max. For symmetrical Au clusters, of varying size, the most positive Vs,max are found at corners, edges, and surfaces (facets) and decreasing in that order. This is in agreement with the experimentally and theoretically observed dependence of catalytic activity on local structure. The density of σ-holes can explain the increasing catalytic activity with decreasing particle size also for other transition metal catalysts, such as platinum.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017
National Category
Physical Chemistry Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-211788 (URN)10.1021/jacs.7b05987 (DOI)000408074800019 ()2-s2.0-85026319771 (Scopus ID)
Note

QC 20170816

Available from: 2017-08-13 Created: 2017-08-13 Last updated: 2017-09-26Bibliographically approved
10. σ-Holes on Transition Metal Nanoclusters and Their Influence on the Local Lewis Acidity
Open this publication in new window or tab >>σ-Holes on Transition Metal Nanoclusters and Their Influence on the Local Lewis Acidity
2017 (English)In: Crystals, ISSN 2073-4352, Vol. 7, article id 222Article in journal (Refereed) Published
Abstract [en]

Understanding the molecular interaction behavior of transition metal nanoclusters lies at the heart of their efficient use in, e.g., heterogeneous catalysis, medical therapy and solar energy harvesting. For this purpose, we have evaluated the applicability of the surface electrostatic potential [VS(r)] and the local surface electron attachment energy [ES(r)] properties for characterizing the local Lewis acidity of a series of low-energy TM13 transition metal nanoclusters (TM = Au, Cu, Ru, Rh, Pd, Ir, Pt, Co), including also Pt7Cu6. The clusters have been studied using hybrid Kohn–Sham density functional theory (DFT) calculations. The VS(r) and ES(r), evaluated at 0.001 a.u. isodensity contours, are used to analyze the interactions with H2O. We find that the maxima of VS(r), σ-holes, are either localized or diffuse. This is rationalized in terms of the nanocluster geometry and occupation of the clusters’s, p and d valence orbitals. Our findings motivate a new scheme for characterizing σ-holes as σs (diffuse), σp (localized) or σd (localized) depending on their electronic origin. The positions of the maxima in VS(r) (and minima in ES(r)) are found to coincide with O-down adsorption sites of H2O, whereas minima in VS(r) leads to H-down adsorption. Linear relationships between VS,max (and ES,min) and H2O interaction energies are further discussed.

Place, publisher, year, edition, pages
MDPI AG, 2017
National Category
Physical Chemistry Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-211787 (URN)10.3390/cryst7070222 (DOI)000407446200040 ()2-s2.0-85026291822 (Scopus ID)
Funder
Swedish Nuclear Fuel and Waste Management Company, SKB
Note

20170816

Available from: 2017-08-13 Created: 2017-08-13 Last updated: 2019-05-02Bibliographically approved
11. σ-Holes and σ-Lumps Direct the Lewis Basic and Acidic Interactions of Noble Metal Nanoparticles: Introducing Regium Bonds
Open this publication in new window or tab >>σ-Holes and σ-Lumps Direct the Lewis Basic and Acidic Interactions of Noble Metal Nanoparticles: Introducing Regium Bonds
(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-213004 (URN)
Note

QC 20170829

Available from: 2017-08-27 Created: 2017-08-27 Last updated: 2017-08-29Bibliographically approved
12. Local Lewis Acidity of (TiO2)n n=7-10 Nanoparticles Characterized by DFT-Based Descriptors
Open this publication in new window or tab >>Local Lewis Acidity of (TiO2)n n=7-10 Nanoparticles Characterized by DFT-Based Descriptors
(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-213005 (URN)
Note

QC 20170829

Available from: 2017-08-27 Created: 2017-08-27 Last updated: 2017-08-29Bibliographically approved
13. The Local Electron Attachment Energy and the Electrostatic Potential as Descriptors of Surface- Adsorbate Interactions
Open this publication in new window or tab >>The Local Electron Attachment Energy and the Electrostatic Potential as Descriptors of Surface- Adsorbate Interactions
(English)Manuscript (preprint) (Other academic)
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-213007 (URN)
Note

QC 20170829

Available from: 2017-08-27 Created: 2017-08-27 Last updated: 2017-08-29Bibliographically approved

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