Reversing Free-Electron Transfer of MoS2+x Cocatalyst for Optimizing Antibonding-Orbital Occupancy Enables High Photocatalytic H2 Evolution,Angewandte Chemie International Edition

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Reversing Free-Electron Transfer of MoS2+x Cocatalyst for Optimizing Antibonding-Orbital Occupancy Enables High Photocatalytic H2 Evolution
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2023-04-25 , DOI: 10.1002/anie.202304559
Duoduo Gao ₁ , Pinsi Deng ₁ , Jianjun Zhang ₂ , Liuyang Zhang ₂ , Xuefei Wang ₁ , Huogen Yu _{1,

2} , Jiaguo Yu ₂

Affiliation

To create a beneficial transfer direction for cultivating moderate hydrogen-atom adsorption/desorption on a co-catalyst, an electron-reversal strategy is proposed that optimizes the antibonding-orbital occupancy. The embedded Au can reverse the free-electron transfer to MoS_2+x to form electron-rich S^(2+δ)−, which causes an increased antibonding-orbital occupancy, thus weakening S−H_ads bonds for photocatalytic H₂ evolution.

中文翻译：

逆转 MoS2+x 助催化剂的自由电子转移以优化反键合轨道占据可实现高光催化 H2 释放

为了在助催化剂上培养适度的氢原子吸附/解吸创造有利的转移方向，提出了一种电子反转策略来优化反键合轨道占有率。嵌入的 Au 可以逆转自由电子转移到 MoS _{2+ x}以形成富电子的 S ^(2+δ)−，这会导致反键轨道占据增加，从而削弱光催化 H _{2演化的 S−H}_ads键。

更新日期：2023-04-25

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