Theoretical investigation of the hydrogenation induced atomic rearrangements in palladium rich intermetallic compounds MPd 3 (M = Mg, In, Tl)

European Physical Journal B

Volumn 82, Issue 1, 2011, Pages 1-6

  Kunkel, N ^a   Sander, J ^a   Louis, N ^a   Pang, Y ^a   Dejon, L M ^a   Wagener, F ^a   Zang, Y N ^a   Sayede, A ^a,b   Bauer, M ^a   Springborg, M ^a   Kohlmann, H ^a  

^a SAARLAND UNIVERSITY   (Germany)

^b UNITÉ DE CATALYSE ET DE CHIMIE DU SOLIDE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC LAYER; ATOMIC REARRANGEMENTS; DENSITY-FUNCTIONAL CALCULATIONS; HYDROGEN ABSORPTION; HYDROGEN UPTAKE; PACKING EFFECTS; REACTION PATHWAYS; STRUCTURAL CHANGE; THEORETICAL INVESTIGATIONS; TYPE STRUCTURES;

ATOMS; DENSITY FUNCTIONAL THEORY; HYDROGEN; PALLADIUM; THALLIUM COMPOUNDS; TITANIUM COMPOUNDS; WAVE FUNCTIONS;

INTERMETALLICS;

EID: 79959444924     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2011-10916-5     Document Type: Article

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