Effects of M-Doping and Oxygen Vacancy on the Electronic and Photocatalytic Water-Splitting Properties of α-BiNbO4 (M = Mo, W)

IF 2.3 4区化学 Q3 CHEMISTRY, PHYSICAL

Catalysis Letters Pub Date : 2024-09-21 DOI:10.1007/s10562-024-04823-7

Hong Wang, Yunfei Ma, Chongyang Zhao, JinKun Bai, Kangrong Lai

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Abstract

Based on the first-principles density-functional theory, formation energies, transition energy levels of M (M = Mo, W) doped α-BiNbO₄ systems are studied. The calculation results show that the donor defects form easily under Bi-rich condition. Of these, the W_int (W interstitial) and Mo_int (Mo interstitial) are the two main defects that lead to n-type conductivity. Then, the electronic structures of M-mono-doped and M/O_vac (O vacancy)-codoped α-BiNbO₄ were investigated. Our results show that the band gap of W_int/O_vac-codoped α-BiNbO₄ is reduced by 0.43 eV, and the conduction band minimum and valence band maximum are reduced by 0.20 and 0.23 eV, respectively, compared to pure α-BiNbO₄, with less driving force required for the redox reaction process and then an increased redox rate. The α-BiNbO₄ with W_int+O_vac defects with n-type conductivity has good photocatalytic activity in water splitting.

Graphical Abstract

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M 掺杂和氧空位对 α-BiNbO4 (M = Mo, W) 的电子和光催化分水特性的影响

基于第一原理密度泛函理论，研究了掺杂 M（M = Mo、W）的 α-BiNbO4 体系的形成能和转变能级。计算结果表明，在富铋条件下很容易形成供体缺陷。其中，Wint（W 间隙）和 Moint（Mo 间隙）是导致 n 型导电性的两个主要缺陷。然后，研究了掺杂 M 单质和掺杂 M/Ovac（O 空位）的 α-BiNbO4 的电子结构。结果表明，与纯α-BiNbO4相比，Wint/Ovac-掺杂的α-BiNbO4带隙减小了0.43 eV，导带最小值和价带最大值分别减小了0.20 eV和0.23 eV，氧化还原反应过程所需的驱动力减少，氧化还原速率提高。具有 Wint+Ovac 缺陷的 n 型导电性 α-BiNbO4 在水分离方面具有良好的光催化活性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Catalysis Letters 化学-物理化学

CiteScore

5.70

自引率

3.60%

发文量

327

审稿时长

1 months

期刊介绍： Catalysis Letters aim is the rapid publication of outstanding and high-impact original research articles in catalysis. The scope of the journal covers a broad range of topics in all fields of both applied and theoretical catalysis, including heterogeneous, homogeneous and biocatalysis. The high-quality original research articles published in Catalysis Letters are subject to rigorous peer review. Accepted papers are published online first and subsequently in print issues. All contributions must include a graphical abstract. Manuscripts should be written in English and the responsibility lies with the authors to ensure that they are grammatically and linguistically correct. Authors for whom English is not the working language are encouraged to consider using a professional language-editing service before submitting their manuscripts.