物理化学学报2026，Vol.42Issue(6)：112-124,13.DOI:10.1016/j.actphy.2026.100244
双功能单原子修饰SnS2/CdS S型光催化剂用于协同产氢与乳酸氧化的DFT研究
A dual-functional single-atom modified SnS2/CdS S-scheme photocatalyst for synergistic hydrogen production and lactic acid oxidation:A DFT study
摘要
Abstract
Designing efficient S-scheme photocatalysts for simultaneous H2 evolution and organic oxidation is highly desirable for sustainable energy conversion.Herein,a novel SnS2/CdS S-scheme heterojunction loaded with transition metal single atoms(TM=Pt,Pd,Au)was constructed.Systematic density functional theory(DFT)calculations are performed to investigate the geometric structure,electronic properties,and the mechanisms of surface H adsorption and lactic acid(LA)oxidation reactions.The results reveal that in the heterojunction,electrons transfer from CdS to SnS2 through interfacial Cd-S bonds,forming a stable composite structure,while the TM single atoms are stabilized by forming TM-S bonds with surface S atoms.The incorporation of TM atoms enhances the interfacial electron transfer.Notably,the TM atoms anchored on the CdS surface effectively modulate the p-band center of neighboring S atoms,thereby weakening the S-H bond and optimizing the H adsorption-desorption equilibrium.Concurrently,those on the SnS2 surface enhance the adsorption energy of LA and reduce the energy barrier of the rate-determining step in the dehydrogenation oxidation process.This work demonstrates that the strategic placement of single atoms on different components of an S-scheme heterojunction can synergistically enhance both the reduction and oxidation half-reactions,offering profound insights for the rational design of high-performance single-atom-loaded S-scheme photocatalytic systems for cooperative H2 production and value-added chemical synthesis.关键词
S型异质结/金属单原子/电子转移/氢吸附/乳酸氧化Key words
S-scheme heterojunctions/Metal single atoms/Electron transfer/Hydrogen adsorption/Lactic acid oxidation分类
化学化工引用本文复制引用
袁成成,夏伟,王骏,朱潇锋,张勇,朱必成,余家国..双功能单原子修饰SnS2/CdS S型光催化剂用于协同产氢与乳酸氧化的DFT研究[J].物理化学学报,2026,42(6):112-124,13.基金项目
本研究得到国家自然科学基金(52173065,U24A2071,52372294,22361142704和22238009) （52173065,U24A2071,52372294,22361142704和22238009）
环境友好能源材料国家重点实验室开放基金(24kfhg05) （24kfhg05）
以及湖北省自然科学基金黄石创新发展联合基金重点项目(2025AFD004)资助 （2025AFD004）
