The effects of a hydrogen pair in the electronic structure of the FCC iron containing a vacancy

International Journal of Hydrogen Energy

Volumn 35, Issue 11, 2010, Pages 5957-5962

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

^a UNIVERSIDAD NACIONAL DEL SUR   (Argentina)

^b UNIVERSIDAD TECNOLÓGICA NACIONAL   (Argentina)

Author keywords

Computer simulation; Electronic structure; FCC iron; Hydrogen; Vacancy

Indexed keywords

ATOMIC ORBITAL; BOND STRENGTH; CLUSTER MODELS; D ORBITALS; DETRIMENTAL EFFECTS; ENERGY MINIMA; FUEL CELL VEHICLES; H-BONDING; HIGH EFFICIENCY; HYDROGEN ATOMS; HYDROGEN STORAGE TECHNOLOGIES; HYDROGEN VACANCIES; HYDROGEN-PAIRS; LOW EMISSION; PERSONAL TRANSPORTATION; SAFETY CONSIDERATIONS;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FUEL CELLS; FUEL STORAGE; HYDROGEN PRODUCTION; HYDROGEN STORAGE; IRON ALLOYS; QUANTUM CHEMISTRY; RAILROAD CARS;

ATOMS;

EID: 77955290163     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2009.12.100     Document Type: Article

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