A theoretical study of hydrogen surface coverage over Ni(100) | Zendy

Ruette Fernando | Zendy; Ludeñta Eduardo V. | Zendy; Hernǎandez Antonio | Zendy

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A theoretical study of hydrogen surface coverage over Ni(100)

Author(s) -

Ruette Fernando,

Ludeñta Eduardo V.,

Hernǎandez Antonio

Publication year - 1986

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560290530

Subject(s) - mindo , hydrogen , thermal desorption , adsorption , desorption , surface (topology) , thermal , chemical physics , chemistry , atomic physics , order (exchange) , molecular orbital , computational chemistry , thermodynamics , physics , molecule , geometry , mathematics , organic chemistry , finance , economics

We have used the MINDO/SR molecular orbital method in order to model the migration of hydrogen atoms over a Ni(100) surface. The present calculations indicate the existence of two different states for adsorbed hydrogen, a result which is in agreement with experimental thermal desorption data and LEED . A detailed analysis of the electronic factors involved in this process is presented.

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