催化作用
分解水
制氢
生产(经济)
边界(拓扑)
材料科学
化学
化学工程
热力学
化学物理
物理
数学
光催化
有机化学
数学分析
工程类
宏观经济学
经济
作者
Qin Wu,Ruonan Duan,Congkun Chen,Hengyi Liao,Xianbin Xiao,Zongming Zheng
标识
DOI:10.1016/j.ijhydene.2022.10.263
摘要
Ag supported on TiO 2 reveals advantages in photocatalytic H 2 O splitting due to its synergistic effects for promoting the e − /h + separation. The structural and electronic characteristics of Ag/TiO 2 , as well as adsorption and splitting of H 2 O on different sites, were investigated employing the density functional theory calculations. The analysis of density of states and electrons densities evidenced the electron transfer and hybrid between Ag and TiO 2 . The boundary was especially reactive toward the target species being the most active site, and thus electrons could be transferred to the adsorbate through the supported Ag atoms, leading to the generation of Schottky barrier, which inhibited the recombination of photogenerated electron-hole pairs. The O–H bond cleavage with the E a of 2.18 eV was the rate-determining step for H 2 production on the Ag/TiO 2 boundary. Fukui functions indicated the outermost Ag cluster site on Ag/TiO 2 boundary exhibited high electron transferability and H 2 production tendency. • The preferable H 2 O adsorption site was the boundary of Ag/TiO 2 . • PDOS analysis evidenced the electron transfer and hybrid between Ag and TiO 2 . • The second H 2 O splitting was the rate-determining step for H 2 production. • The outermost Ag site on Ag/TiO 2 boundary exhibited high electron transferability.
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