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The local electron attachment energy and the electrostatic potential as descriptors of surface-adsorbate interactions
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry. Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden..ORCID iD: 0000-0003-3832-2331
Swedish Nucl Fuel & Waste Management Co SKB, Evenemangsgatan 13,Box 3091, SE-16903 Solna, Sweden..ORCID iD: 0000-0001-7686-7776
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-2673-075X
2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 31, p. 17001-17009Article in journal (Refereed) Published
Abstract [en]

Two local reactivity descriptors computed by Kohn-Sham density functional theory (DFT) are used to predict and rationalize interactions of nucleophilic molecules (exemplified by CO and H2O) with transition metal (TM) and oxide surfaces. The descriptors are the electrostatic potential, V-S(r), and the local electron attachment energy, E-S(r), evaluated on surfaces defined by the 0.001 e Bohr(-3) isodensity contour. These descriptors have previously shown excellent abilities to predict regioselectivity and rank molecular as well as nanoparticle reactivities and interaction affinities. In this study, we generalize the descriptors to fit into the framework of periodic DFT computations. We also demonstrate their capabilities to predict local surface propensity for interaction with Lewis bases. It is shown that E-S(r) and V-S(r) can rationalize the interaction behavior of TM oxides and of fcc TM surfaces, including low-index, stepped and kinked surfaces spanning a wide range of interaction sites with varied coordination environments. Broad future applicability in surface science is envisaged for the descriptors, including heterogeneous catalysis and electrochemistry.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2019. Vol. 21, no 31, p. 17001-17009
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-257432DOI: 10.1039/c9cp03099aISI: 000479245800008PubMedID: 31346592Scopus ID: 2-s2.0-85070695947OAI: oai:DiVA.org:kth-257432DiVA, id: diva2:1347794
Note

QC 20190902

Available from: 2019-09-02 Created: 2019-09-02 Last updated: 2019-09-02Bibliographically approved

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Halldin Stenlid, JoakimBrinck, Tore

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