Bismuth vanadate (BiVO) has emerged as one of the most promising photoanode materials for solar fuel production. Oxygen vacancies play a pivotal role in the photoelectrochemical efficiency, yet their electronic nature and contribution to -type conductivity are still under debate. Using first-principles calculations, we show that oxygen vacancies in BiVO have two distinguishable geometric configurations characterized by either undercoordinated, reduced VO and BiO subunits or a V-O-V bridge (split vacancy), quenching the oxygen vacancy site. While both configurations have similar energies in the bulk, the (001) subsurface acts like an energetic sink that stabilizes the split oxygen vacancy by ∼1 eV. The barrierless creation of a bridging VO unit allows for partial electron delocalization throughout the near-surface region, consistent with recent experimental observations indicating that BiVO(001) is an electron-rich surface.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.9b02552 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Interfacial modulation and optimization of the electrical properties of ZrGdO composite films prepared using a UVO-assisted sol-gel method.
RSC Adv
January 2025
Department of Solid State Physics and Nonlinear Physics, Faculty of Physics and Technology, AL-Farabi Kazakh National University Almaty 050040 Kazakhstan.
In this paper, Gd-doped ZrO gate dielectric films and metal-oxide-semiconductor (MOS) capacitors structured as Al/ZrGdO /Si were prepared using an ultraviolet ozone (UVO)-assisted sol-gel method. The effects of heat treatment temperature on the microstructure, chemical bonding state, optical properties, surface morphology and electrical characteristics of the ZrGdO composite films and MOS capacitors were systematically investigated. The crystalline phase of the ZrGdO films appeared only at 600 °C, indicating that Gd doping effectively inhibits the crystallization of ZrO films.
View Article and Find Full Text PDFSpiny CoO@Hollow Carbon Spheres─Polyacrylonitrile/Carbon Black Fiber-Based Bifunctional Air Electrodes.
Langmuir
January 2025
College of Textile Science and Engineering, Jiangnan University, 1800 Lihu Road, 214122 Wuxi, P. R. China.
In the realm of zinc-air batteries, high bifunctional catalytic efficacy is intimately tied to the evaluation of catalysts. Consequently, the pursuit of proficient bifunctional catalysts that can efficiently catalyze both the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) remains a paramount objective in this research area. In this study, the spiny cobalt tetroxide (CoO) encapsulated hollow carbon spheres (HCSs) are constructed by anchoring CoO onto HCS via hydrothermal or annealing treatment.
View Article and Find Full Text PDFHydrophobic driving fabrication of highly dispersed PtNi in Zr-doped 3D hollow flower-like MgAlO spheres with abundant O vacancies for enhanced dry reforming of methane.
J Colloid Interface Sci
January 2025
State Key Laboratory Base for Eco-chemical Engineering, College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042 China.
The dry reforming of methane (DRM) could convert CH and CO into syngas, offering potential for greenhouse gas mitigation. However, DRM catalyst sintering and carbon deposition remain major obstacles. In this study, a highly dispersed PtNi alloy@Zr-doped 3D hollow flower-like MgAlO (AMO) spheres was prepared through a hydrophobic driving strategy.
View Article and Find Full Text PDFDesign and synthesis of Pt/TiO catalyst with abundant surface hydroxyl for formaldehyde oxidation.
J Hazard Mater
January 2025
School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641, PR China. Electronic address:
Catalytic oxidation of formaldehyde (HCHO) is a highly effective method for indoor HCHO removal. However, many aspects of the catalytic mechanism remain unclear, making the optimization of catalysts largely empirical. Herein, we report a coupled experimental and computational study of Pt/TiO catalysts, with special focus on the functional roles of surface oxygen vacancies and hydroxyl groups in the catalytic oxidation of HCHO.
View Article and Find Full Text PDFAsymmetric PtO-O Dual Active Sites Induced by NbO Clusters Promotes CO Synergistical Oxidation.
Environ Sci Technol
January 2025
Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming 650500, China.
Pt/CeO single-atom catalysts are attractive materials for CO oxidation but normally show poor activity below 150 °C mainly due to the unicity of the originally symmetric PtO structure. In this work, a highly active and stable Pt/CeO single-site catalyst with only 0.1 wt % Pt loading, achieving a satisfied complete conversion of CO at 150 °C, can be obtained through fabricating asymmetric PtO-oxygen vacancies (O) dual-active sites induced by well-dispersed NbO clusters.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!