Methanol synthesis on ZnO from molecular dynamics

Physica Status Solidi (B) Basic Research

Volumn 250, Issue 6, 2013, Pages 1174-1190

  Frenzel, Johannes ^a   Kiss, Janos ^a,b   Nair, Nisanth N ^a,c   Meyer, Bernd ^a,d   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^c INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^d UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

ab initio molecular dynamics; Heterogeneous catalysis; Methanol synthesis; Reaction mechanism; Zinc oxide

Indexed keywords

CATALYSIS; CATALYTIC OXIDATION; COMPUTATIONAL CHEMISTRY; GASES; II-VI SEMICONDUCTORS; METHANOL; OXIDE MINERALS; REACTION INTERMEDIATES; REACTION KINETICS; SYNTHESIS GAS MANUFACTURE; THERMODYNAMIC PROPERTIES; ZINC OXIDE;

AB INITIO MOLECULAR DYNAMICS; CATALYTIC SURFACES; CHEMICAL COMPOSITIONS; METHANOL SYNTHESIS; MOLECULAR DYNAMICS TECHNIQUES; OXYGEN-TERMINATED SURFACES; REACTION MECHANISM; STRONG METAL SUPPORT INTERACTION;

MOLECULAR DYNAMICS;

EID: 84878716597     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201248446     Document Type: Article

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