Behler, Jörg

[["dc.bibliographiccitation.firstpage","1232"],["dc.bibliographiccitation.issue","4"],["dc.bibliographiccitation.journal","Chemical Science"],["dc.bibliographiccitation.lastpage","1243"],["dc.bibliographiccitation.volume","10"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Quaranta, Vanessa"],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2021-06-01T10:50:50Z"],["dc.date.available","2021-06-01T10:50:50Z"],["dc.date.issued","2019"],["dc.description.abstract","Neural network molecular dynamics simulations unravel the long-range proton transport properties of ZnO–water interfaces."],["dc.description.abstract","Long-range charge transport is important for many applications like batteries, fuel cells, sensors, and catalysis. Obtaining microscopic insights into the atomistic mechanism is challenging, in particular if the underlying processes involve protons as the charge carriers. Here, large-scale reactive molecular dynamics simulations employing an efficient density-functional-theory-based neural network potential are used to unravel long-range proton transport mechanisms at solid–liquid interfaces, using the zinc oxide–water interface as a prototypical case. We find that the two most frequently occurring ZnO surface facets, (101̄0) and (112̄0), that typically dominate the morphologies of zinc oxide nanowires and nanoparticles, show markedly different proton conduction behaviors along the surface with respect to the number of possible proton transfer mechanisms, the role of the solvent for long-range proton migration, as well as the proton transport dimensionality. Understanding such surface-facet-specific mechanisms is crucial for an informed bottom-up approach for the functionalization and application of advanced oxide materials."],["dc.identifier.doi","10.1039/C8SC03033B"],["dc.identifier.eissn","2041-6539"],["dc.identifier.issn","2041-6520"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/86804"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-425"],["dc.relation.eissn","2041-6539"],["dc.relation.issn","2041-6520"],["dc.title","One-dimensional vs. two-dimensional proton transport processes at solid–liquid zinc-oxide–water interfaces"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","15786"],["dc.bibliographiccitation.issue","69"],["dc.bibliographiccitation.journal","Chemistry – A European Journal"],["dc.bibliographiccitation.lastpage","15794"],["dc.bibliographiccitation.volume","25"],["dc.contributor.author","Keil, Helena"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Stückl, Claudia"],["dc.contributor.author","Herbst‐Irmer, Regine"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Stalke, Dietmar"],["dc.date.accessioned","2020-12-10T14:05:54Z"],["dc.date.available","2020-12-10T14:05:54Z"],["dc.date.issued","2019"],["dc.identifier.doi","10.1002/chem.v25.69"],["dc.identifier.eissn","1521-3765"],["dc.identifier.issn","0947-6539"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/69700"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","New Insights into the Catalytic Activity of Cobalt Orthophosphate Co 3 (PO 4 ) 2 from Charge Density Analysis"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1293"],["dc.bibliographiccitation.issue","2"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry C"],["dc.bibliographiccitation.lastpage","1304"],["dc.bibliographiccitation.volume","123"],["dc.contributor.author","Quaranta, Vanessa"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Hellström, Matti"],["dc.date.accessioned","2020-12-10T15:22:45Z"],["dc.date.available","2020-12-10T15:22:45Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1021/acs.jpcc.8b10781"],["dc.identifier.eissn","1932-7455"],["dc.identifier.issn","1932-7447"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/73526"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Structure and Dynamics of the Liquid–Water/Zinc-Oxide Interface from Machine Learning Potential Simulations"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","241720"],["dc.bibliographiccitation.issue","24"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","148"],["dc.contributor.author","Quaranta, Vanessa"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Kullgren, Jolla"],["dc.contributor.author","Mitev, Pavlin D."],["dc.contributor.author","Hermansson, Kersti"],["dc.date.accessioned","2020-12-10T18:12:38Z"],["dc.date.available","2020-12-10T18:12:38Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1063/1.5012980"],["dc.identifier.eissn","1089-7690"],["dc.identifier.issn","0021-9606"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/74445"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","10158"],["dc.bibliographiccitation.issue","44"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry B"],["dc.bibliographiccitation.lastpage","10171"],["dc.bibliographiccitation.volume","122"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Ceriotti, Michele"],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2020-12-10T15:22:44Z"],["dc.date.available","2020-12-10T15:22:44Z"],["dc.date.issued","2018"],["dc.identifier.doi","10.1021/acs.jpcb.8b06433"],["dc.identifier.eissn","1520-5207"],["dc.identifier.issn","1520-6106"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/73513"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","10426"],["dc.bibliographiccitation.issue","19"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","10430"],["dc.bibliographiccitation.volume","22"],["dc.contributor.author","Shao, Yunqi"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Yllö, Are"],["dc.contributor.author","Mindemark, Jonas"],["dc.contributor.author","Hermansson, Kersti"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Zhang, Chao"],["dc.date.accessioned","2021-04-14T08:25:45Z"],["dc.date.available","2021-04-14T08:25:45Z"],["dc.date.issued","2020"],["dc.identifier.doi","10.1039/c9cp06479f"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/81721"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-399"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.title","Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","15786"],["dc.bibliographiccitation.issue","25"],["dc.bibliographiccitation.journal","Chemistry – A European Journal"],["dc.bibliographiccitation.lastpage","15794"],["dc.bibliographiccitation.volume","25"],["dc.contributor.author","Keil, Helena"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Stückl, Claudia"],["dc.contributor.author","Herbst‐Irmer, Regine"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Stalke, Dietmar"],["dc.date.accessioned","2019-12-04T12:25:17Z"],["dc.date.accessioned","2021-10-27T13:12:47Z"],["dc.date.available","2019-12-04T12:25:17Z"],["dc.date.available","2021-10-27T13:12:47Z"],["dc.date.issued","2019"],["dc.description.abstract","An extensive characterization of Co3 (PO4 )2 was performed by topological analysis according to Bader's Quantum Theory of Atoms in Molecules from the experimentally and theoretically determined electron density. This study sheds light on the reactivity of cobalt orthophosphate as a solid-state heterogeneous oxidative-dehydration and -dehydrogenation catalyst. Various faces of the bulk catalyst were identified as possible reactive sites given their topological properties. The charge accumulations and depletions around the two independent five- and sixfold-coordinated cobalt atoms, found in the topological analysis, are correlated to the orientation and population of the d-orbitals. It is shown that the (011) face has the best structural features for catalysis. Fivefold-coordinated ions in close proximity to advantageously oriented vacant coordination sites and electron depletions suit the oxygen lone pairs of the reactant, mainly for chemisorption. This is confirmed both from the multipole refinement as well as from density functional theory calculations. Nearby basic phosphate ions are readily available for C-H activation."],["dc.description.sponsorship","DFG http://dx.doi.org/10.13039/501100001659"],["dc.description.sponsorship","Danish National Research Foundation http://dx.doi.org/10.13039/501100001732"],["dc.identifier.doi","10.1002/chem.201902303"],["dc.identifier.pmid","31361370"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/16846"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/91722"],["dc.language.iso","en"],["dc.notes","European Union’s Horizon 2020\r\nresearch and innovation programme under grant agreement\r\nNo 798129"],["dc.notes.intern","Migrated from goescholar"],["dc.relation","798129"],["dc.relation.eissn","1521-3765"],["dc.relation.issn","1521-3765"],["dc.relation.issn","0947-6539"],["dc.relation.orgunit","Fakultät für Chemie"],["dc.rights","CC BY 4.0"],["dc.rights.access","openAccess"],["dc.rights.uri","https://creativecommons.org/licenses/by/4.0"],["dc.subject","charge density investigation; cobalt phosphate; computational chemistry; density of states; solid-state catalysis"],["dc.subject.ddc","540"],["dc.title","New Insights in the Catalytic Activity of Cobalt Orthophosphate Co3 (PO4)2 from Charge Density Analysis"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","28731"],["dc.bibliographiccitation.issue","42"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","28748"],["dc.bibliographiccitation.volume","19"],["dc.contributor.author","Hellström, Matti"],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2021-06-01T10:50:48Z"],["dc.date.available","2021-06-01T10:50:48Z"],["dc.date.issued","2017"],["dc.description.abstract","We develop a simple model capable of predicting coverage-dependent adsorption energies for redox-active adsorbates on semiconductor surfaces."],["dc.description.abstract","Density functional theory (DFT) is routinely used to calculate the adsorption energies of molecules on solid surfaces, which can be employed to derive surface phase diagrams. Such calculations become computationally expensive if the number of substrate atoms is large, which happens whenever the adsorbate coverage is small. Here, we propose an efficient method for calculating surface phase diagrams for redox-active adsorbates on semiconductors, that we apply to the important example of proton (H + ) and hydride (H − ) adsorbates on a ZnO surface. We identify the leading cause for the coverage dependence of the adsorption energies to be the filling and depletion of the disperse substrate conduction band. From only four DFT calculations, coupled with an analysis of the substrate electronic band structure and changes in the electrostatic potential within the substrate upon adsorption, we derive a phenomenological model that well describes the coverage-dependent adsorption energies. Moreover, our model allows us to extrapolate to the “infinite” supercell limit, where additional H adsorption leads to an arbitrarily small increase of the surface coverage. With this tool we are able to derive a surface phase diagram containing structures with extremely small H coverages (<0.002 ML), that have so far been unattainable. We expect that such models can be applied to a wide range of semiconductor substrates and redox-active adsorbates."],["dc.identifier.doi","10.1039/C7CP05182D"],["dc.identifier.eissn","1463-9084"],["dc.identifier.issn","1463-9076"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/86790"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-425"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.title","Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxide"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]