Associate Professor Zhijiang Wang from the School of Chemistry and Chemical Engineering and Prof. William A. Goddard, a theoretical computational chemist from the California Institute of Technology, have made important progress in the field of electrocatalytic reduction of CO₂. The research paper entitled “Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold−Iron Core−Shell Nanoparticles” was published in Journal of the American Chemical Society (2017, 139, 15608-15611, Impact Factor 13.858). Considering the important guiding role of this research for the design of high performance catalysts and the potential for the promotion of CO₂ conversion industry, the paper was chosen to be the cover paper. The editor commented the paper through Spotlight.

The reduction of CO₂ to carbon-based energy materials such as carbon monoxide and methane can decrease the atmospheric CO₂ concentration and store renewable energy. Electrocatalytic reduction of CO₂ is thought to be one of the most promising conversion technologies for CO₂ utilization considering green power sources from solar or wind. Au based catalysts can reduce CO₂ to CO with high selectivity. However, the high cost of Au remains the primary limiting factor preventing its widespread application in CO₂ reduction. Alloying is an attractive way toimprove the catalytic performance and to reduce the amount of precious metals in the same time. Wang Zhijiang and co-authors used in silico quantum mechanics rapid screening to identify Au−Fe alloy as a candidate improving CO₂ reduction from 20 metals and then synthesized and tested it experimentally. The synthesized Au−Fe alloy catalyst evolves quickly into a stable Au−Fe core−shell nanoparticle after leaching out surface Fe. This Au−Fe core−shell nanoparticle exhibits exclusive CO selectivity. At -0.40V (RHE), the nanoparticle can reduce CO₂ exclusively to CO, with hydrogen evolution reaction almost entirely suppressed. The current density and Faradaic efficiency for CO₂ conversion into CO remain almost constantly in the 90 hours duration test, indicating its superior stability toward CO₂ reduction.  Theoretical calculations suggest that this excellent performance toward CO₂ reduction reaction arises from subsurface Fe combined with surface defects due to surface Fe leaching. This research provides an entirely new means to guide the fabrication of new catalysts and promotes the industrialization of CO₂ reduction.