Adsorption and dissociation of H2O on monolayered MoS2 edges: Energetics and mechanism from ab initio simulations

Journal of Physical Chemistry C

Volumn 119, Issue 12, 2015, Pages 6518-6529

  Ghuman, Kulbir Kaur ^a   Yadav, Shwetank ^a   Singh, Chandra Veer ^a  

^a UNIVERSITY OF TORONTO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY BARRIERS; FREE ENERGY; LAYERED SEMICONDUCTORS; MOLECULAR DYNAMICS; MONOLAYERS; REACTION KINETICS; SULFUR COMPOUNDS;

AB INITIO MOLECULAR DYNAMICS; AB INITIO SIMULATIONS; ACTIVATION BARRIERS; ACTIVATION FREE ENERGY; FINITE TEMPERATURES; MOLYBDENUM DISULFIDE; NUDGED ELASTIC BAND; REACTION MECHANISM;

MOLYBDENUM COMPOUNDS;

EID: 84925938847     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp510899m     Document Type: Article

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