Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 467, Issue 2131, 2011, Pages 1900-1924

  Keal, Thomas W ^a   Sherwood, Paul ^a   Dutta, Gargi ^b   Sokol, Alexey A ^b   Catlow, C Richard A ^b  

^a DARESBURY LABORATORY   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Embedded cluster; Heterogeneous catalysis; Hydrogen dissociation; Parallelization; QM MM; Zinc oxide

Indexed keywords

ATOMIC HYDROGEN; BACKWARD REACTIONS; CHEMICAL CALCULATIONS; EMBEDDED CLUSTERS; FINITE DIFFERENCE; HEAT OF REACTION; HETEROLYTIC DISSOCIATION; HYBRID QM/MM; HYDROGEN DISSOCIATION; HYDROGEN MOLECULE; NUDGED ELASTIC BAND METHODS; OPTIMIZATION METHOD; OXYGEN-TERMINATED SURFACES; PARALLEL CALCULATION; PARALLEL FRAMEWORK; PARALLEL INTERFACES; PARALLELIZATION; PARALLELIZATIONS; PARALLELIZING; PHYSISORBED; QM/MM; QM/MM CALCULATIONS; REACTION PATHS; SPEED-UP FACTORS; TWO-LEVEL APPROACH;

ACTIVATION ENERGY; ALUMINUM; CATALYSIS; COMPUTATIONAL CHEMISTRY; DISSOCIATION; GLOBAL OPTIMIZATION; OPTIMIZATION; OXYGEN; OXYGEN VACANCIES; TEMPERATURE PROGRAMMED DESORPTION; ZINC; ZINC OXIDE;

HYDROGEN;

EID: 79959990289     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2010.0613     Document Type: Conference Paper

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