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Metal‐free Catalyst B 2 S Sheet for Effective CO 2 Electrochemical Reduction to CH 3 OH
Author(s) -
Tang Mengyu,
Shen Haoming,
Xie Huanhuan,
Sun Qiang
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000006
Subject(s) - overpotential , catalysis , formate , transition metal , chemistry , electrochemistry , selectivity , hydrogen , inorganic chemistry , activation energy , metal , boron , electrode , organic chemistry
Considering the problems of high costs, low catalytic activity and selectivity in the metal‐based catalysts for CO 2 electroreduction, we apply boron‐containing metal‐free B 2 S sheet as an alternative to the traditional metal‐based catalysts. Reaction energy calculations identify the preferred “Formate” pathway for CO 2 conversion to CH 3 OH on B 2 S, in which the thermodynamic energy barrier obtained by using the Computational Hydrogen Electrode model is 0.57 eV, and the kinetic energy barrier obtained by searching the transition states is 1.18 eV. Another possible reaction pathway, “RWGS+CO‐hydro”, is suppressed and the hydrogen evolution reaction (HER) side reaction is nonspontaneous. Compared to Cu(211) with the highest catalytic activity among all transition metals, B 2 S sheet exhibits a better catalytic activity with a lower overpotential for CO 2 reduction and a better selectivity that suppresses the non‐target reaction.