Doping engineering: Highly improving hydrogen evolution reaction performance of monolayer SnSe
Doping engineering: Highly improving hydrogen evolution reaction performance of monolayer SnSe
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DOI：
10.1016/j.ijhydene.2021.09.027
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发表时间：
2021-09
影响因子：
7.2
通讯作者：
Huijuan Zhou;W. Zhang;Lin Li;Feng Sun;A. Hong
中科院分区：
文献类型：
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作者：
Huijuan Zhou;W. Zhang;Lin Li;Feng Sun;A. Hong
用第一性原理方法研究了SnSe单分子膜的析氢性能。研究发现，有或没有本征缺陷的SnSe单分子膜都不是很好的催化剂。通过在SnSe单层的Sn位或Se位掺杂18种不同的元素，我们发现元素P和In可以有效地降低氢(H)吸附自由能(ΔG)到−0.1eV和0.21eV，远低于完美单层SnSe的1.45eV。这归因于与掺杂元素相互作用较小的被吸收氢原子的电子态密度的大的色散。然而，H和掺杂元素(K和Te)之间的强烈杂化增加了掺杂系统的ΔG值(ΔG=62.84 eV和ΔG=61.77 eV)。
By using the first-principles approach, we explore the hydrogen evolution reaction (HER) performance of SnSe monolayer. It is found that the SnSe monolayer with or without intrinsic defects is not good HER catalyst. By doping eighteen different elements at Sn or Se sites of the SnSe monolayer, we find that the elements P and In can effectively reduce the free energies of hydrogen (H) adsorption (ΔG) to −0.1 eV and 0.21 eV, much lower than 1.45 eV of perfect monolayer SnSe. This is attributed to great dispersion of electronic density of states of absorbed hydrogen atom having small interactions with doping elements. However, strong hybridizations between H and doping elements (K and Te) increase the ΔG values of doping systems (ΔG = 2.84 eV and ΔG = 1.77 eV).