An atomic study of hydrogen effect on the early stage oxidation of transition metal surfaces

International Journal of Hydrogen Energy

Volumn 38, Issue 3, 2013, Pages 1644-1656

  Das, Nishith Kumar ^a   Shoji, Tetsuo ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Computational approach; Hydrogen absorption; Ni based alloy; Oxidation; Stress corrosion

Indexed keywords

ADSORPTION ENERGIES; ATOMIC BONDS; CLEAN METAL; COMPUTATIONAL APPROACH; CR-DOPED; DENSITY FUNCTIONAL THEORIES (DFT); DFT CALCULATION; HYDROGEN ABSORPTION; HYDROGEN ADSORPTION; HYDROGEN EFFECT; INTERSTITIAL HYDROGEN; INTERSTITIAL SITES; METAL ATOMS; METAL SURFACES; METAL-METAL BONDS; NI BASED ALLOY; OCTAHEDRAL SITES; OXYGEN ADSORPTION; OXYGEN PENETRATION; STRESS CORROSION; TIGHT-BINDING QUANTUM CHEMICAL MOLECULAR DYNAMICS; TRANSITION METAL SURFACES;

ATOMS; CHARGE TRANSFER; CHEMICAL ANALYSIS; CHEMICAL BONDS; CHROMIUM; DENSITY FUNCTIONAL THEORY; HYDROGEN; MOLECULAR DYNAMICS; OXIDATION; OXYGEN; QUANTUM CHEMISTRY; STRESS CORROSION CRACKING; TRANSITION METALS;

GAS ADSORPTION;

EID: 84872337387     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.10.118     Document Type: Article

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