A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting
A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting
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用于水分解的 SiH/CeO2(111) 范德华 II 型异质结的新颖设计
DOI：
10.1039/d0cp05238h
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发表时间：
2021
影响因子：
3.3
通讯作者：
Shuai Cijun
中科院分区：
文献类型：
--
作者：
Zeng Jian;Xu Liang;Luo Xin;Peng Bojun;Ma Zongle;Wang Ling-Ling;Yang Youwen;Shuai Cijun
寻找经济的低维材料来构建高效的II型异质结光催化剂以将水分解为氢气具有非常重要的战略意义。在这项研究中，我们利用第一性原理计算，构建了一种新型SiH/CeO2(111) II型异质结，其晶格失配非常小，小于1%。基于AIMD模拟和声子色散计算，SiH/CeO2(111)异质结表现出足够的稳定性，并且易于合成。由于SiH和CeO2(111)组分之间的vdW相互作用，在异质结界面处形成电子和空穴积累区，这非常有利于光激发电子-空穴对的分离。此外，SiH/CeO2(111)异质结具有良好的可见光响应，在高能可见光区域甚至具有高达8.7×105 cm−1的强吸收峰。更重要的是，SiH/CeO2(111)异质结表现出良好的OER和HER性能，因为它的氧化和还原电位很好地满足了水分解的要求。因此，SiH/CeO2(111)是一种潜在的将水分解为氢气的光催化剂。
Searching for economical low-dimensional materials to construct the highly efficient type-II heterojunction photocatalysts for splitting water into hydrogen is very strategic. In this study, using the first-principles calculations, we construct a novel SiH/CeO2(111) type-II heterojunction with a very small lattice mismatch of less than 1%. Based on AIMD simulation and phonon dispersion calculations, the SiH/CeO2(111) heterojunction reveals sufficient stability, and is easy to synthesize. Due to the vdW interaction between SiH and CeO2(111) components, electron and hole accumulation regions form at the heterojunction interface, which is very conducive to the separation of photoexcited electron–hole pairs. Besides, the SiH/CeO2(111) heterojunction has good visible light response, and even a strong absorption peak of up to 8.7 × 105 cm−1 in the high-energy visible region. More importantly, the SiH/CeO2(111) heterojunction exhibits good OER and HER performance because its oxidation and reduction potentials well meet the requirements of water splitting. Consequently, SiH/CeO2(111) is a potential photocatalyst for splitting water to hydrogen.