A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting

Jian Zeng; Liang Xu; Xin Luo; Bojun Peng; Zongle Ma; Ling-Ling Wang; Youwen Yang; Cijun Shuai

doi:10.1039/d0cp05238h

A novel design of SiH/CeO₂(111) van der Waals type-II heterojunction for water splitting

Phys Chem Chem Phys. 2021 Feb 4;23(4):2812-2818. doi: 10.1039/d0cp05238h.

Authors

Jian Zeng¹, Liang Xu², Xin Luo³, Bojun Peng¹, Zongle Ma¹, Ling-Ling Wang⁴, Youwen Yang¹, Cijun Shuai⁵

Affiliations

¹ Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang 330013, China. liangxu@hnu.edu.cn lx8653070@126.com shuai@csu.edu.cn.
² Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang 330013, China. liangxu@hnu.edu.cn lx8653070@126.com shuai@csu.edu.cn and School of Physics and Electronics, Hunan University, Changsha 410082, China.
³ School of Physics and Electronics, Hunan University, Changsha 410082, China and Department of Applied Physics, School of Science, East China Jiaotong University, Nanchang 330013, China.
⁴ School of Physics and Electronics, Hunan University, Changsha 410082, China.
⁵ Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang 330013, China. liangxu@hnu.edu.cn lx8653070@126.com shuai@csu.edu.cn and State Key Laboratory of High Performance Complex Manufacturing, Central South University, Changsha 410083, China.

PMID: 33470254
DOI: 10.1039/d0cp05238h

Abstract

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.