Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
We present results of density functional theory calculations on a Pt(111) slab with a bilayer of water, solvated protons in the water layer, and excess electrons in the metal surface. In this way we model the electrochemical double layer at a platinum electrode. By varying the number of protons/elec...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2007-01, Vol.9 (25), p.3241-3250 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | SKULASON, Egill KARLBERG, Gustav S ROSSMEISL, Jan BLIGAARD, Thomas GREELEY, Jeff JONSSON, Hannes NØRSKOV, Jens K |
| description | We present results of density functional theory calculations on a Pt(111) slab with a bilayer of water, solvated protons in the water layer, and excess electrons in the metal surface. In this way we model the electrochemical double layer at a platinum electrode. By varying the number of protons/electrons in the double layer we investigate the system as a function of the electrode potential. We study the elementary processes involved in the hydrogen evolution reaction, 2(H(+) + e(-)) --> H(2), and determine the activation energy and predominant reaction mechanism as a function of electrode potential. We confirm by explicit calculations the notion that the variation of the activation barrier with potential can be viewed as a manifestation of the Brønsted-Evans-Polanyi-type relationship between activation energy and reaction energy found throughout surface chemistry. |
| doi_str_mv | 10.1039/b700099e |
| format | Article |
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| ispartof | Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (25), p.3241-3250 |
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| language | eng |
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| source | MEDLINE; Royal Society of Chemistry Journals Archive (1841-2007); Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Algorithms Cations Chemistry Electrochemistry Electrodes Exact sciences and technology General and physical chemistry Hydrogen - chemistry Models, Theoretical Platinum - chemistry Protons Solvents - chemistry Thermodynamics Water - chemistry |
| title | Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode |
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