C60 surface-supported TM@Si16 (TM = Ti, Zr, Hf) superatoms as self-assembled photocatalysts

被引：7

作者：

Shi, Lijun ^{[1
]}

Guo, Ping ^{[1
]}

Zheng, Jiming ^{[2
]}

Zhao, Puju ^{[1
]}

Jiang, Zhenyi ^{[3
]}

Shen, Lei ^{[4
,5
]}

机构：

[1] Northwest Univ, Sch Phys, Xian 710069, Peoples R China

[2] Northwest Univ, Inst Photon & Photon Technol, Xian 710069, Peoples R China

[3] Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China

[4] Natl Univ Singapore, Dept Mech Engn, Singapore 117575, Singapore

[5] Natl Univ Singapore, Engn Sci Programme, Singapore 117575, Singapore

来源：

APPLIED SURFACE SCIENCE | 2023年 / 616卷

基金：

中国国家自然科学基金;

关键词：

TM@Si16; C60; clusters; Self-assembled; Z-scheme heterostructure; Photocatalytic water splitting; DENSITY-FUNCTIONAL THEORY; EXCITATION-ENERGIES; MOLECULAR-DYNAMICS; WATER; CLUSTERS; APPROXIMATION; SILICON; C-60;

D O I：

10.1016/j.apsusc.2023.156465

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Nanocluster assembly is a very promising approach for developing new functional materials. In order to obtain efficient photocatalysts, we investigated photocatalytic properties of two-dimensional (2D) heterostructures self -assembled by superatomic TM@Si16 (TM = Ti, Zr, Hf) and C60 clusters using density functional theory. Our results show that the TM@Si16 /C60 heterostructures are expected to be direct Z-scheme photocatalysts for overall water splitting. Gibbs free energy studies show that the TM@Si16/C60 heterostructures indeed reduce the energy barrier of water spliting to 0.09 eV for the hydrogen evolution reaction (HER) and 0.40 eV for oxygen evolution reaction (OER) at PH = 0 under solar light.

引用

页数：8

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