Open AccessRole of Hydrogen-bonded Bimolecular Formic Acid–Formate Complexes for Formic Acid Decomposition on Copper: A Combined First-Principles and Microkinetic Modeling Study
Author(s) -
Benjamin W. J. Chen,
Saurabh Bhandari,
Manos Mavrikakis
Publication year - 2021
Publication title -
acs catalysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 4.898
H-Index - 198
ISSN - 2155-5435
DOI - 10.1021/acscatal.0c05695
Subject(s) - chemistry , catalysis , formate , transition state , formic acid , decomposition , reaction intermediate , metadynamics , reaxff , density functional theory , van der waals force , hydrogen , photochemistry , computational chemistry , inorganic chemistry , molecular dynamics , molecule , organic chemistry , interatomic potential
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