Open AccessPropagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane
Author(s) -
Baochuan Wang,
Shuyue Chen,
Jiaming Zhang,
Shenggang Li,
Bo Yang
Publication year - 2019
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.9b08755
Subject(s) - density functional theory , van der waals force , chemistry , reaction rate , reaction mechanism , chemical kinetics , catalysis , dissociation (chemistry) , mechanism (biology) , elementary reaction , thermodynamics , kinetics , computational chemistry , statistical physics , molecule , physics , quantum mechanics , biochemistry , organic chemistry
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