Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Journal of Physical Chemistry C

Volumn 121, Issue 10, 2017, Pages 5594-5602

  Zhou, Xueyao ^a   Kolb, Brian ^b   Luo, Xuan ^a   Guo, Hua ^b   Jiang, Bin ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY DISSIPATION; ENERGY TRANSFER; METHANE; MOLECULAR DYNAMICS; MOLECULES; NICKEL; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

AB INITIO MOLECULAR DYNAMICS; DISSOCIATIVE CHEMISORPTION; HEAVY MOLECULES; LATTICE MOTION; POLYATOMIC MOLECULES; STEERING DYNAMICS; STEERING EFFECTS; TRAPPING PROBABILITIES;

CARBON DIOXIDE;

EID: 85016938124     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b12686     Document Type: Article

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