Theoretical Studies of the Dissociative Adsorption of H2 on Ni(001) Using ab initio Parameterized LEPS Calculations Full article
Journal |
Surface Science
ISSN: 0039-6028 |
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Output data | Year: 1980, Volume: 95, Number: 2-3, Pages: 391-402 Pages count : 12 DOI: 10.1016/0039-6028(80)90185-5 | ||||
Authors |
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Affiliations |
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Funding (2)
1 | National Science Foundation | CHE77-10629 |
2 | Camille and Henry Dreyfus Foundation |
Abstract:
Semi-empirical London-Eyring-Polanyi-Sato (LEPS) calculations are reported, comparing the energetics of H2 dissociation at linear, twofold, and fourfold sites on Ni(001). Parameters for the LEPS method were obtained from the results of first principles calculations of both atomic and molecular hydrogen adsorption on model Ni(001) surfaces. Several pathways are found to require no activation energy for dissociation, of which the most favorable is dissociation across a twofold site with subsequent atomic adsorption at fourfold sites. The experimentally observed β1 (high coverage) state is found to be consistent with a geometry in which two hydrogen atoms are adsorbed at a single fourfold site.
Cite:
Avdeev V.I.
, Upton T.H.
, Weinberg W.H.
, Goddard III W.A.
Theoretical Studies of the Dissociative Adsorption of H2 on Ni(001) Using ab initio Parameterized LEPS Calculations
Surface Science. 1980. V.95. N2-3. P.391-402. DOI: 10.1016/0039-6028(80)90185-5 WOS Scopus РИНЦ
Theoretical Studies of the Dissociative Adsorption of H2 on Ni(001) Using ab initio Parameterized LEPS Calculations
Surface Science. 1980. V.95. N2-3. P.391-402. DOI: 10.1016/0039-6028(80)90185-5 WOS Scopus РИНЦ
Dates:
Submitted: | Sep 18, 1979 |
Accepted: | Mar 4, 1980 |
Published print: | May 2, 1980 |
Published online: | Sep 5, 2002 |
Identifiers:
Web of science | WOS:A1980KE09200018 |
Scopus | 2-s2.0-0003513470 |
Elibrary | 30814070 |
Chemical Abstracts | 1980:538379 |
Chemical Abstracts (print) | 93:138379 |
OpenAlex | W2136080342 , W4230651337 |