Behler, Jörg

[["dc.bibliographiccitation.firstpage","2957"],["dc.bibliographiccitation.issue","11"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry Letters"],["dc.bibliographiccitation.lastpage","2962"],["dc.bibliographiccitation.volume","10"],["dc.contributor.author","Spiering, Paul"],["dc.contributor.author","Shakouri, Khosrow"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Kroes, Geert-Jan"],["dc.contributor.author","Meyer, Jörg"],["dc.date.accessioned","2019-07-09T11:51:55Z"],["dc.date.available","2019-07-09T11:51:55Z"],["dc.date.issued","2019"],["dc.description.abstract","Electron-hole pair (ehp) excitation is thought to substantially affect the dynamics of molecules on metal surfaces, but it is not clear whether this can be better addressed by orbital-dependent friction (ODF) or the local density friction approximation (LDFA). We investigate the effect of ehp excitation on the dissociative chemisorption of N2 on and its inelastic scattering from Ru(0001), which is the benchmark system of highly activated dissociation, with these two different models. ODF is in better agreement with the best experimental estimates for the reaction probabilities than LDFA, yields results for vibrational excitation in better agreement with experiment, but slightly overestimates the translational energy loss during scattering. N2 on Ru(0001) is thus the first system for which the ODF and LDFA approaches are shown to yield substantially different results for easily accessible experimental observables, including reaction probabilities."],["dc.identifier.doi","10.1021/acs.jpclett.9b00523"],["dc.identifier.pmid","31088059"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/16229"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/60041"],["dc.language.iso","en"],["dc.notes.intern","Merged from goescholar"],["dc.relation","info:eu-repo/grantAgreement/EC/FP7/338580/EU//REACTIONBARRIOMETRY"],["dc.rights","CC BY-NC-ND 4.0"],["dc.rights.uri","https://creativecommons.org/licenses/by-nc-nd/4.0"],["dc.subject.ddc","540"],["dc.title","Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N 2 from Ru(0001)"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","9672"],["dc.bibliographiccitation.issue","19"],["dc.bibliographiccitation.journal","Physical Chemistry Chemical Physics"],["dc.bibliographiccitation.lastpage","9682"],["dc.bibliographiccitation.volume","21"],["dc.contributor.author","Li, Jun"],["dc.contributor.author","Song, Kaisheng"],["dc.contributor.author","Behler, Jörg"],["dc.date.accessioned","2020-12-10T18:11:21Z"],["dc.date.available","2020-12-10T18:11:21Z"],["dc.date.issued","2019"],["dc.identifier.doi","10.1039/C8CP06919K"],["dc.identifier.eissn","1463-9084"],["dc.identifier.issn","1463-9076"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/16539"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/73976"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.notes.intern","Merged from goescholar"],["dc.notes.intern","In goescholar not merged with http://resolver.sub.uni-goettingen.de/purl?gs-1/16458 but duplicate"],["dc.relation.haserratum","/handle/2/81992"],["dc.rights","CC BY-NC 3.0"],["dc.rights.access","openAccess"],["dc.rights.uri","https://creativecommons.org/licenses/by-nc/3.0"],["dc.subject.ddc","540"],["dc.title","A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","23470"],["dc.bibliographiccitation.issue","41"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. C, Nanomaterials and Interfaces"],["dc.bibliographiccitation.lastpage","23480"],["dc.bibliographiccitation.volume","122"],["dc.contributor.author","Shakouri, Khosrow"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Meyer, Jörg"],["dc.contributor.author","Kroes, Geert-Jan"],["dc.date.accessioned","2019-07-09T11:46:04Z"],["dc.date.available","2019-07-09T11:46:04Z"],["dc.date.issued","2018"],["dc.description.abstract","The excitation of electron-hole pairs in reactive scattering of molecules at metal surfaces often affects the physical and dynamical observables of interest, including the reaction probability. Here, we study the influence of electron-hole pair excitation on the dissociative chemisorption of N2 on Ru(0001) using the local density friction approximation method. The effect of surface atom motion has also been taken into account by a high-dimensional neural network potential. Our nonadiabatic molecular dynamics simulations with electronic friction show that the reaction of N2 is more strongly affected by the energy transfer to surface phonons than by the energy loss to electron-hole pairs. The discrepancy between the computed reaction probabilities and experimental results is within the experimental error both with and without friction; however, the incorporation of electron-hole pairs yields somewhat better agreement with experiments, especially at high collision energies. We also calculate the vibrational efficacy for the N2 + Ru(0001) reaction and demonstrate that the N2 reaction is more enhanced by exciting the molecular vibrations than by adding an equivalent amount of energy into translation."],["dc.identifier.doi","10.1021/acs.jpcc.8b06729"],["dc.identifier.pmid","30364480"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/15390"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/59374"],["dc.language.iso","en"],["dc.notes.intern","Merged from goescholar"],["dc.relation","info:eu-repo/grantAgreement/EC/FP7/338580/EU//REACTIONBARRIOMETRY"],["dc.relation.issn","1932-7447"],["dc.rights","CC BY-NC-ND 4.0"],["dc.rights.uri","http://creativecommons.org/licenses/by-nc-nd/4.0/"],["dc.subject.ddc","540"],["dc.title","Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N2 on Ru(0001)."],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1763"],["dc.bibliographiccitation.issue","8"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry Letters"],["dc.bibliographiccitation.lastpage","1768"],["dc.bibliographiccitation.volume","10"],["dc.contributor.author","Gerrits, N."],["dc.contributor.author","Shakouri, Khosrow"],["dc.contributor.author","Behler, Jörg"],["dc.contributor.author","Kroes, Geert-Jan"],["dc.date.accessioned","2019-07-09T11:51:24Z"],["dc.date.available","2019-07-09T11:51:24Z"],["dc.date.issued","2019"],["dc.description.abstract","An accurate description of reactive scattering of molecules on metal surfaces often requires the modeling of energy transfer between the molecule and the surface phonons. Although ab initio molecular dynamics (AIMD) can describe this energy transfer, AIMD is at present untractable for reactions with reaction probabilities smaller than 1%. Here, we show that it is possible to use a neural network potential to describe a polyatomic molecule reacting on a mobile metal surface with considerably reduced computational effort compared to AIMD. The highly activated reaction of CHD3 on Cu(111) is used as a test case for this method. It is observed that the reaction probability is influenced considerably by dynamical effects such as the bobsled effect and surface recoil. A special dynamical effect for CHD3 + Cu(111) is that a higher vibrational efficacy is obtained for two quanta in the CH stretch mode than for a single quantum."],["dc.identifier.doi","10.1021/acs.jpclett.9b00560"],["dc.identifier.pmid","30922058"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/16121"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/59942"],["dc.language.iso","en"],["dc.notes.intern","Merged from goescholar"],["dc.relation","info:eu-repo/grantAgreement/EC/FP7/338580/EU//REACTIONBARRIOMETRY"],["dc.rights","CC BY-NC-ND 4.0"],["dc.rights.uri","https://creativecommons.org/licenses/by-nc-nd/4.0"],["dc.subject.ddc","540"],["dc.title","Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD 3 + Cu(111)"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["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"]]