InP/TiO2 heterojunction for photoelectrochemical water splitting under visible-light
InP/TiO2 heterojunction for photoelectrochemical water splitting under visible-light
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InP/TiO2异质结用于可见光下光电化学分解水
DOI：
10.1016/j.ijhydene.2020.02.094
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发表时间：
2020-04-14
影响因子：
7.2
通讯作者：
Liu, Chunzhao
中科院分区：
文献类型：
--
作者：
Niu, Mang;Cao, Dapeng;Liu, Chunzhao
光催化光电化学分解水制氢是一种绿色、清洁的制氢方法。在本研究中，我们使用密度泛函理论（DFT）计算发现，笼状InP量子点（QDs）敏化TiO 2是一种有效的光催化剂在可见光下的PEC水裂解。16 ps的第一性原理分子动力学（FPMD）模拟结果表明笼状InP-12、InP-16、InP-20、InP-24、InP-28和InP-36量子点在室温（300 K）下是稳定的。此外，计算的InP-16、InP-20、InP-24、InP-28和InP-36 QD的能隙约为2.0eV，其适合于可见光吸收。通过FPMD模拟得到了稳定的InP-20/TiO 2异质结结构，电子结构计算结果表明，InP-20/TiO 2异质结具有良好的Ⅱ型能带排列，可以有效地抑制光激发载流子的复合。最后，探讨了InP-20/TiO 2异质结上可能的制氢反应途径。结果表明，InP-20/TiO 2的产氢能垒比纯TiO 2低2.56 eV。我们的计算表明，InP量子点敏化TiO 2是一种有效的可见光PEC水分解的光催化剂。(C)2020年氢能出版有限责任公司。由爱思唯尔有限公司出版。保留所有权利。
Hydrogen production through photoelectrochemical (PEC) water splitting on photocatalyst is a green and clean method. In this study, we use density functional theory (DFT) calculations to find that the cage-like InP quantum dots (QDs) sensitized TiO2 is an effective photocatalyst for PEC water splitting under visible-light. A 16-ps first-principle molecular dynamics (FPMD) simulation results indicate that the cage-like InP-12, InP-16, InP-20, InP-24, InP-28, and InP-36 QDs are stable at room temperature (300 K). Furthermore, the calculated energy gaps of InP-16, InP-20, InP-24, InP-28, and InP-36 QDs are about 2.0 eV, which are suitable for visible-light absorption. Stable InP-20/TiO2 heterojunction structure was also obtained by FPMD simulation, and the electronic structure calculation result indicates that the InP-20/TiO2 heterojunction has a favorable type-II band aligment, which could prevent the recombination of photoexcited carriers. Finally, the possible reaction pathways of hydrogen production on InP-20/TiO2 heterojunction were investigated. It is found that energy barrier of hydrogen production of the InP-20/TiO2 is 2.56 eV lower than pure TiO2. Our calculations imply that InP QDs sensitized anatase TiO2 is an effective photocatalyst for visible-light PEC water splitting. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.