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Band Structure–Controlled Zn 1− x Cd x S Solid Solution for Photocatalytic Hydrogen Production Improvement via Appropriately Enhancing Oxidation Capacity
Author(s) -
Huang Meiling,
Luo Xingyun,
Ai Zizheng,
Li Yanlu,
Zhang Kang,
Shao Yongliang,
Huang Baibiao,
Wu Yongzhong,
Hao Xiaopeng
Publication year - 2021
Publication title -
solar rrl
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.544
H-Index - 37
ISSN - 2367-198X
DOI - 10.1002/solr.202000685
Subject(s) - hydrogen production , photocatalysis , water splitting , hydrogen , redox , solid solution , valence (chemistry) , semiconductor , band gap , photocatalytic water splitting , density functional theory , materials science , chemistry , inorganic chemistry , catalysis , optoelectronics , computational chemistry , metallurgy , biochemistry , organic chemistry
The solid solution semiconductor Zn 1− x Cd x S is suitable for the study of improving hydrogen production on the basis of energy band engineering. Herein, the most suitable bandgap and conduction/valence band position for hydrogen production are confirmed by balancing the relationship between light absorption capacity and redox reaction. Furthermore, it is verified that hydrogen production activity could also be greatly enhanced by improving the oxidation capacity while keeping the reduction capacity based on the principle of mutual promotion of the two half‐reactions in the water‐splitting process. First‐principles calculations are performed using density functional theory (DFT) methods to confirm the band structure composition of Zn 1− x Cd x S. The optimal hydrogen production activity is 15.58 mmol h −1 g −1 . It provides a new idea for the solution of oxygen production and even overall water splitting with photocatalysis, although herein only the best conditions for hydrogen production are explored.