Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study

Surface Science

Volumn 606, Issue 7-8, 2012, Pages 679-689

  Ferrin, Peter ^a   Kandoi, Shampa ^a,b   Nilekar, Anand Udaykumar ^a,c   Mavrikakis, Manos ^a  

^a Wisconsin Electric Machines and Power Electronics Consortium   (United States)

^b UTC Power   (United States)

^c SHELL OIL COMPANY   (United States)

Author keywords

Absorption; Activation energy barrier; Adsorption; Density functional calculations; Diffusion; Hydrogen; Transition metals

Indexed keywords

ALL METAL; BODY-CENTERED CUBIC; BULK DIFFUSIONS; DENSITY-FUNCTIONAL CALCULATIONS; DFT STUDY; DFT-GGA; EXPERIMENTAL DATA; FACE-CENTERED CUBIC; GASPHASE; HEXAGONAL CLOSE PACKED; HYDROGEN ADSORPTION; HYDROGEN DIFFUSION; KINETIC BARRIER; METAL SURFACES; MODELING STUDIES; SUBSURFACE LAYER; SURFACE HYDROGEN; SURFACE LAYERS; SURFACE STATE; THERMODYNAMIC BARRIERS; TRANSITION METAL SURFACES; TWO-STATE;

ABSORPTION; ADSORPTION; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DIFFUSION; DIFFUSION BARRIERS; HYDROGEN; SURFACE REACTIONS; TRANSITION METALS;

ACTIVATION ENERGY;

EID: 84857189664     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.12.017     Document Type: Article

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