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Multiple Adsorption of CO Molecules on Transition Metal Substitutional . . . Copper‐based catalysts are of particular interest for electrochemical reduction of (CO2RR) as products beyond CO can form To improve activity and selectivity, several studies have focused on the addition of other elements as substitutional impurities Although the adsorption of a single CO molecule has often been used as a descriptor for CO2RR activity, our recent calculations using the
CO adsorption mechanisms on transition metal surfaces and factors . . . Our study of CO interactions with transition metals, a classic adsorption system, not only enhances our understanding of CO-metal interactions but also offers insights into effective ways of CO activation and dissociation
A computational map of the probe CO molecule adsorption and . . . Herein we thoroughly investigate the CO molecule adsorption and breakage processes on TM surfaces to unfold the most prominent trends, driving forces, and chemical descriptors in a broad, general fashion