The mechanism of H2 dissociation and adsorption on Mn-modified Ni(111) surface: A density functional theory-based investigation

Surface Science

Volumn 606, Issue 1-2, 2012, Pages 62-68

  Padama, Allan Abraham B ^a   Kasai, Hideaki ^a   Kawai, Hiroyuki ^b  

^a OSAKA UNIVERSITY   (Japan)

^b TOYOTA MOTOR CORPORATION   (Japan)

Author keywords

Density functional theory; H2 dissociative adsorption; Mn modified Ni(111) surface; Ni(111) surface

Indexed keywords

A-DENSITY; ANTIBONDING ORBITAL; CENTER-OF-MASS; DENSITY OF STATE; DISSOCIATIVE ADSORPTION; H2 DISSOCIATIVE ADSORPTION; HOLLOW SITES; LOCAL DENSITY OF STATE; LOW ACTIVATION; MN ATOMS; MN-MODIFIED NI(111) SURFACE; NI ATOMS; ORBITALS; REACTION PATHWAYS; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY;

ADSORPTION; ATOMS; DISSOCIATION; MANGANESE; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 80255123727     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.08.024     Document Type: Article

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