Multiscale understand the tuning photocatalytic hydrogen evolution performances of BiOCl stemmed from engineered crystal facet

Zhang，Jiawei1; Shan，Lianwei1; Xu，Huanyan1; Li，Xuejiao1; Fang，Zilan1; Wu，Haitao2; Li，Dan1; Dong，Limin1; Cheng，Chun3; Suriyaprakash，Jagadeesh4; Zhang，Feng_Ming M.1

2024-04-15

10.1016/j.apsusc.2024.159321

Applied Surface Science   影响因子和分区

0169-4332

BiOCl photocatalyst has been extensively investigated due to unique internal electric field. However, the limited photocatalytic efficiency seriously blocks the further development of this photocatalyst. Here, using one-step hydrothermal process, we prepared the octagonal plate BiOCl, which is characterized with (1 1 0) facets. Contrasted with the ordinary BiOCl with (0 1 0) and (0 0 1) facets, the designed BiOCl-110 exbibits approximately 1.70 times and 3.15 times enhancement in photocatalytic H evolution, along with qualified reusability. The experimental findings collectively uncover the origin of high hydrogen production, which (1 1 0) facet greatly prolongs the lifetime of carriers, sharply increases the surface photovoltage and reasonably optimizes the carrier transport. Particularly, density functional theory simulations unveil a remarkably reduced transition between valence band maximum and conduction band minimum within BiOCl-110, resulting in a largely increased carrier extraction. Besides, the optimized free energy barriers of intermediates yield proper adsorption and desorption process in overall HO splitting. Further ab initio molecular dynamics calculations unlock that the distinctive atomic structure on surface of the octagonal plate BiOCl serves as the inherent factor in regulating the element distribution of HO layer on photocatalyst surface. The facet-dependent electronic structure and facet/HO interface effects offer crucial understanding for BiOCl in highly effective hydrogen evolution.

AIMD BiOCl DFT Facet Hydrogen evolution reaction

SCI ; EI

英语

其他

MATERIALS SCIENCE

2-s2.0-85182272658

Scopus

1.Heilongjiang Provincial Key Laboratory of CO2 Resource Utilization and Energy Catalytic Materials,School of Materials Science and Chemical Engineering,Harbin University of Science and Technology,Harbin,150040,China
2.School of Environmental and Material Engineering,Yantai University,Yantai,Shandong,264005,China
3.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518000,China
4.Guangdong Provincial Key Laboratory of Nanophotonic Functional Materials and Devices,School of Information and Optoelectronic Science and Engineering,South China Normal University,Guangzhou,510006,China

Zhang，Jiawei,Shan，Lianwei,Xu，Huanyan,et al. Multiscale understand the tuning photocatalytic hydrogen evolution performances of BiOCl stemmed from engineered crystal facet[J]. Applied Surface Science,2024,652.

Zhang，Jiawei.,Shan，Lianwei.,Xu，Huanyan.,Li，Xuejiao.,Fang，Zilan.,...&Zhang，Feng_Ming M..(2024).Multiscale understand the tuning photocatalytic hydrogen evolution performances of BiOCl stemmed from engineered crystal facet.Applied Surface Science,652.

Zhang，Jiawei,et al."Multiscale understand the tuning photocatalytic hydrogen evolution performances of BiOCl stemmed from engineered crystal facet".Applied Surface Science 652(2024).