Vacancy‐Induced Oxygen Reduction Activity in Janus Transition Metal Dichalcogenides,ChemElectroChem

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Vacancy‐Induced Oxygen Reduction Activity in Janus Transition Metal Dichalcogenides
ChemElectroChem ( IF 3.5 ) Pub Date : 2020-10-06 , DOI: 10.1002/celc.202001190
Yanan Meng ₁ , Yan Gao ₂ , Kai Li ₁ , Hao Tang ₂ , Ying Wang ₁ , Zhijian Wu ₃

Affiliation

In the past few years, transition metal dichalcogenides (TMDs) have attracted extensive attention in the development of oxygen reduction reaction (ORR) catalysts. Herein, a new family of TMDs, Janus TMDs, as ORR catalyst has been investigated by employing the density functional methods. Our results indicated that the pristine Janus TMDs (MoXY, X, Y=S, Se, Te; X≠Y) and MoXY with X vacancy have poor ORR activity. In contrast, MoXY with Mo vacancy, i. e., MoXY‐SV‐Mo are good ORR catalysts due to the moderate adsorption strength of the ORR intermediates. In particular, MoSeS‐SV‐Mo possess the highest ORR activity with a low overpotential of 0.51 V. In addition, the ORR activity is slightly improved under tensile strain, while the compressive strain reduces the ORR activity. These results demonstrated that creating Mo vacancy in MoXY can modulate the ORR activity of Janus TMDs effectively.

中文翻译：

Janus过渡金属双硫属元素中空位诱导的氧还原活性

在过去的几年中，过渡金属二卤化物（TMD）在氧还原反应（ORR）催化剂的开发中引起了广泛的关注。在本文中，已经通过采用密度泛函方法研究了一种新的TMDs系列，即Janus TMDs，作为ORR催化剂。我们的结果表明，原始的Janus TMD（MoXY，X，Y = S，Se，Te； X≠Y）和具有X空位的MoXY具有较差的ORR活性。相反，具有Mo空位的MoXY，即。例如，由于ORR中间体的中等吸附强度，MoXY‐SV‐Mo是良好的ORR催化剂。尤其是，MoSeS-SV-Mo具有最高的ORR活性和0.51 V的低过电势。此外，在拉伸应变下ORR活性略有改善，而压缩应变降低了ORR活性。

更新日期：2020-10-20

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