Catalytic properties of Au electrodes modified by an underlayer of Pd
Bimetallic catalysts have manifold technological applications; their reactivity can greatly exceed that of the original single metals. In this work, we investigate an ideal model-system consisting of a complete monolayer of Pd underneath the surface of Au(111). First, we investigate the stability of...
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| Published in | Surface science Vol. 631; pp. 235 - 247 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.01.2015
Elsevier |
| Series | Surface Science and Electrochemistry - 20 years later |
| Subjects | |
| Online Access | Get full text |
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| Abstract | Bimetallic catalysts have manifold technological applications; their reactivity can greatly exceed that of the original single metals. In this work, we investigate an ideal model-system consisting of a complete monolayer of Pd underneath the surface of Au(111). First, we investigate the stability of this system, and then its interaction with hydrogen. We analyze in detail the energetics and the electronic interactions for the Volmer step of the hydrogen evolution reaction (HER), and the further absorption below the surface layer of gold. We combine Density Functional Theory based on computational techniques with the theory of electrocatalysis.
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•Electronic interactions of hydrogen with Pd–Au alloys have been investigated.•The space and energy distribution of the electronic states has been analyzed.•Adsorption/absorption processes have been explored in an electrochemical environment.•Promising for hydrogen storage (exothermic absorption/high de-absorption barrier) |
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| AbstractList | Bimetallic catalysts have manifold technological applications; their reactivity can greatly exceed that of the original single metals. In this work, we investigate an ideal model-system consisting of a complete monolayer of Pd underneath the surface of Au(111). First, we investigate the stability of this system, and then its interaction with hydrogen. We analyze in detail the energetics and the electronic interactions for the Volmer step of the hydrogen evolution reaction (HER), and the further absorption below the surface layer of gold. We combine Density Functional Theory based on computational techniques with the theory of electrocatalysis. Bimetallic catalysts have manifold technological applications; their reactivity can greatly exceed that of the original single metals. In this work, we investigate an ideal model-system consisting of a complete monolayer of Pd underneath the surface of Au(111). First, we investigate the stability of this system, and then its interaction with hydrogen. We analyze in detail the energetics and the electronic interactions for the Volmer step of the hydrogen evolution reaction (HER), and the further absorption below the surface layer of gold. We combine Density Functional Theory based on computational techniques with the theory of electrocatalysis. [Display omitted] •Electronic interactions of hydrogen with Pd–Au alloys have been investigated.•The space and energy distribution of the electronic states has been analyzed.•Adsorption/absorption processes have been explored in an electrochemical environment.•Promising for hydrogen storage (exothermic absorption/high de-absorption barrier) |
| Author | Santos, Elizabeth Tielens, Frederik Soldano, Germán Juárez, María Fernanda Guesmi, Hazar |
| Author_xml | – sequence: 1 givenname: María Fernanda surname: Juárez fullname: Juárez, María Fernanda organization: Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany – sequence: 2 givenname: Germán surname: Soldano fullname: Soldano, Germán organization: Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany – sequence: 3 givenname: Hazar surname: Guesmi fullname: Guesmi, Hazar organization: CNRS-Institut Charles Gerhardt, UMR 5253, équipe MACS, 8 rue de l'Ecole Normale, 34296 Montpellier, France – sequence: 4 givenname: Frederik surname: Tielens fullname: Tielens, Frederik organization: Sorbonne Universités, UPMC Univ Paris 06, UMR 7574, Laboratoire de Chimie de la Matière Condensée de Paris, Collège de France, 11 place Marcelin, F-75005 Paris, France – sequence: 5 givenname: Elizabeth surname: Santos fullname: Santos, Elizabeth organization: Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany |
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| Keywords | Electrocatalysis Electronic structure Hydrogen adsorption–absorption-storage Gold–palladium alloys Density Functional Theory |
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| SSID | ssj0000495 |
| Score | 2.2536337 |
| Snippet | Bimetallic catalysts have manifold technological applications; their reactivity can greatly exceed that of the original single metals. In this work, we... |
| SourceID | hal proquest crossref elsevier |
| SourceType | Open Access Repository Aggregation Database Enrichment Source Index Database Publisher |
| StartPage | 235 |
| SubjectTerms | Bimetals Catalysis Catalysts Chemical Sciences Coordination chemistry Density Functional Theory Electrocatalysis Electrodes Electronic structure Electronics Gold Gold–palladium alloys Hydrogen adsorption–absorption-storage Palladium |
| Title | Catalytic properties of Au electrodes modified by an underlayer of Pd |
| URI | https://dx.doi.org/10.1016/j.susc.2014.06.015 https://www.proquest.com/docview/1669860954 https://hal.science/hal-01118665 |
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