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首页> 外文期刊>RSC Advances >Mechanism and activity of the oxygen reduction reaction on WTe2 transition metal dichalcogenide with Te vacancy
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Mechanism and activity of the oxygen reduction reaction on WTe2 transition metal dichalcogenide with Te vacancy

机译：用TE空位的WTE2过渡金属二巯基甲基甲醛氧还原反应的机制及活性

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WTe _(2) transition metal dichalcogenide is a promising candidate for the cathode of proton-exchange membrane fuel cells. In this paper, we investigated the mechanism and activity of the oxygen reduction reaction on the monolayer of the WTe _(2) transition metal dichalcogenide with Te vacancy denoted as WTe ~(d) _(2) . By using density functional theory calculations, we studied the reaction intermediates on the surface of WTe ~(d) _(2) . The Gibbs free energy was calculated to clarify the thermodynamic properties of the reaction. We discovered that the ORR mechanisms are more favorable outside than inside the vacancy. The ORR activity was found to be comparable to that of the well-known transition metal electro-catalysts.
机译：WTE _（2）过渡金属二均硅藻是质子交换膜燃料电池阴极的有希望的候选者。在本文中，我们研究了WTE _（2）转变金属二甲基甲基甲胺的单层对氧还原反应的机制和活性，用TE空位表示为WTE〜（D）_（2）。通过使用密度函数理论计算，我们研究了WTE〜（D）_（2）表面上的反应中间体。计算Gibbs自由能以阐明反应的热力学性质。我们发现ORR机制比空缺在外面更有利。发现ORR活性与众所周知的过渡金属电催化剂的活性相当。

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