Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron

International Journal of Hydrogen Energy

Volumn 34, Issue 19, 2009, Pages 8302-8307

  Rey Saravia, D ^a   Juan, A ^a   Brizuela, G ^a   Simonetti, S ^a,b  

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

^b UNIVERSIDAD TECNOLÓGICA NACIONAL   (Argentina)

Author keywords

Electronic structure; Hydrogen; Iron; Modeling and simulation; Vacancy

Indexed keywords

CHEMICAL BONDINGS; COMPARATIVE STUDIES; ELECTRON DELOCALIZATION; ENERGY CALCULATION; FCC LATTICE; FREE STRUCTURES; H-BONDS; MODELING AND SIMULATION; OCTAHEDRAL SITES;

ATOMS; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FLUID CATALYTIC CRACKING; HYDROGEN; HYDROGEN EMBRITTLEMENT; MOLECULAR ORBITALS;

VACANCIES;

EID: 70349208457     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2009.08.026     Document Type: Article

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