Understanding trends in electrochemical carbon dioxide reduction rates

Electrochemical carbon dioxide reduction to fuels presents one of the great challenges in chemistry. Herein we present an understanding of trends in electrocatalytic activity for carbon dioxide reduction over different metal catalysts that rationalize a number of experimental observations including the selectivity with respect to the competing hydrogen evolution reaction. We also identify two design criteria for more active catalysts. The understanding is based on density functional theory calculations of activation energies for electrochemical carbon monoxide reduction as a basis for an electrochemical kinetic model of the process. We develop scaling relations relating transition state energies to the carbon…

• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, Contract No. DE-AC02-05CH11231, 05CH11231, No. DE-AC02-05CH11231, DE-SC0004993, AC02-05CH11231, DE-AC02, DE-AC02-05CH11231, SC0004993, DE-AC02-
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231, Contract No. DE-AC02-05CH11231
• CS
  China Scholarship Council

  Award: DE-AC02-05CH11231
• OO
  Office of Science

  Awards: DE-SC0004993, AC02-05CH11231, -AC02-05CH11231, DE-AC02, No. DE-AC02-05CH11231, Award Number DE-SC0004993, Contract No. DE-AC02-05CH11231