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Computational Design of Copper doped Indium for electrocatalytic Reduction of CO 2 to Formic Acid
Author(s) -
Sun Wenli,
Liang Yu,
Wang Changhong,
Feng Xia,
Zhou Wei,
Zhang Bin
Publication year - 2020
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.202001135
Subject(s) - formic acid , formate , catalysis , inorganic chemistry , electrochemistry , chemistry , copper , selectivity , electrochemical reduction of carbon dioxide , electrocatalyst , adsorption , electrolyte , gibbs free energy , indium , materials science , electrode , carbon monoxide , organic chemistry , physics , quantum mechanics
Abstract Electrochemical reduction of CO 2 to formic acid is crucial to achieve a low carbon cycle and mitigate the energy crisis. Density functional calculation is deemed to be an important method for designing highly efficient catalysts for CO 2 electrochemical reduction (CO 2 ER). Cu−In alloy is mostly reported to show an increasing selectivity of reducing CO 2 to CO, however the performance of CO 2 ER over In with tiny amount of Cu doping and the influence of trace Cu to the reaction are rarely researched. Here, The CO 2 ER mechanism over In and trace Cu doped In (denoted as Cu−In) catalysts are theoretically investigated. Additionally, the relative reduction pathways and Gibbs free energies of the key intermediates ( * COOH and HCOO * ) are calculated, which show that Cu−In can produce formic acid more efficiently since Cu−In surface prefers to adsorb HCOO* to form formic acid and decrease the production of CO. Additionally, the theoretical calculation is verified by experimental results. The designed Cu−In catalyst (containing 1.55 wt % Cu) shows a high Faraday efficiency of 70 % for formate in CO 2 saturated 0.5 M NaHCO 3 electrolyte, which is much better than pure In (56 %).