By introducing B coordination, the catalytic performance of Fe-N4/G can be greatly enhanced.

Active and durable anode electrocatalysts are of vital importance for practical implementation of fuel cells. However, the surface-adsorbed reaction intermediates, especially CO, easily poison and deactivate the electrocatalysts. Here, we report ultrathin molybdenum–palladium hydride (MoPdH) bimetallene as a high-efficiency electrocatalyst for the methanol oxidation reaction. This exhibits a 6.0-fold enhancement of mass activity relative to commercial Pd black catalyst. Alloying with Mo strongly enhances the H binding ability of Pd and thereby stabilizes the MoPdH bimetallene. The resulting ultrathin hydride structure and the stabilization of it by Mo alloying yields a MoPdH bimetallene with the outstanding CO tolerance. The stabilization is understood in terms of the Miedema rule, which thus provides a new opportunity for catalyst design boosting the commercialization of fuel cells based on stable bimetallene hydride nanosheets.

By joint theoretical and experimental efforts, we designed the MoP-(101) surface, and explored its potential as catalysts for urea production. Our computations revealed that N2 and CO2 reactants can be...

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Searching for stable, efficient, and inexpensive metal-free electrocatalysts for hydrogen evolution reaction (HER) is crucial for sustainable hydrogen generation. Herein, by means of density functional theory (DFT) computations, we proposed...