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Article Navigation >  Green Energy&Environment  > 2017  >  2(2): 168-171
Siwen Wang, Jiamin Wang, Hongliang Xin. Insights into electrochemical CO2 reduction on tin oxides from first-principles calculations. Green Energy&Environment, 2017, 2(2): 168-171. doi: 10.1016/j.gee.2017.02.005
Citation: Siwen Wang, Jiamin Wang, Hongliang Xin. Insights into electrochemical CO2 reduction on tin oxides from first-principles calculations. Green Energy&Environment, 2017, 2(2): 168-171. doi: 10.1016/j.gee.2017.02.005
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Insights into electrochemical CO2 reduction on tin oxides from first-principles calculations

doi: 10.1016/j.gee.2017.02.005

  • Department of Chemical Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA

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  • Corresponding author: E-mail address: hxin@vt.edu (Hongliang Xin)
  • Received date 16 February 2017, Accepted date 27 February 2017, Available online 07 March 2017, Publish date 30 April 2017,
    Abstract
  • Density functional theory calculations were used to unravel the mechanism of CO2 electroreduction on SnO surfaces. Under highly reducing conditions (< −0.6 V vs. RHE), the SnO(101) surface with oxygen vacancies is likely the active phase for CO2 reduction. We showed that the proton-electron transfer to adsorbed *CO2 forming *OCHO, a key intermediate for producing HCOOH, is energetically more favorable than the formation of *COOH, justifying the selectivity trends observed on Sn-based electrocatalysts. With linear scaling relations, we propose the free formation energy of *CO2 at the oxygen vacancy as the reactivity descriptor. By engineering the strain of the SnO(101) surface, the selectivity towards HCOOH can be further optimized at reduced overpotentials.

     

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