Introducing defects into Pd-based metallene has been shown to significantly enhance its electrocatalytic performance. In this study, we embedded a new type of atomic-scale cavities into the basal plane of PdMo bimetallene (c-PdMo) through precise etching. These cavities introduced tensile strain and increased the generalized coordination number (), resulting in superior performance in formate oxidation reaction (FOR) and methanol oxidation reaction (MOR), with mass activities of 5.01 and 5.38 , respectively. Notably, a two-electrode system comprising commercial Pt/C and c-PdMo coated on carbon paper achieved cell voltages of only 0.517 V and 0.362 V at 10 mA cm for FOR and MOR, respectively. Additionally, density functional theory calculations revealed that the deliberate lattice tensile strain and enhanced coordination numbers reduced the D-band center of defective PdMo, which improved OH adsorption and reduced CO adsorption, thus optimizing FOR and MOR catalysis on the surface of c-PdMo bimetallene.

中文翻译：

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一种具有原子级空腔的新型有缺陷的 PdMo 双金属烯，用于高效化学品辅助制氢

研究表明，在钯基金属烯中引入缺陷可以显着提高其电催化性能。在这项研究中，我们通过精确蚀刻将一种新型原子级空腔嵌入到 PdMo 双金属烯 (c-PdMo) 的基面中。这些空腔引入了拉伸应变并增加了广义配位数（），从而在甲酸盐氧化反应（FOR）和甲醇氧化反应（MOR）中表现出优异的性能，质量活性分别为5.01和5.38。值得注意的是，由涂在碳纸上的商用 Pt/C 和 c-PdMo 组成的双电极系统在 10 mA cm 下对于 FOR 和 MOR 的电池电压分别仅为 0.517 V 和 0.362 V。此外，密度泛函理论计算表明，故意的晶格拉伸应变和增强的配位数减少了缺陷PdMo的D带中心，从而改善了OH吸附并减少了CO吸附，从而优化了c-PdMo双金属表面的FOR和MOR催化。