@article{2bcadf8c464a4112b7f75e04fea6ee2a,
title = "Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles",
abstract = "Sodium tantalate, NaTaO3, has attracted interest as one of the few photocatalysts capable to perform overall water splitting, that is, simultaneously produce oxygen and hydrogen from water. In particular, an interesting and not fully understood observation is that the efficiency of NaTaO3 increases dramatically in the presence of cation doping. To obtain better insight into the origin of this effect, we use first-principles calculations to investigate the fundamental structural, electronical, and chemical properties of pristine and Sr-doped NaTaO3, a system for which several experimental studies have recently become available. Our results show that Sr donor-acceptor codoping at Na and Ta sites significantly reduces the formation energy of the Sr dopants. Further study of the energetics of the oxygen evolution reaction (OER) shows a substantial reduction of the OER overpotential for the codoped material, consistent with recent suggestions that codoping is crucial for increasing NaTaO3's efficiency.",
keywords = "density functional theory, doping, oxygen evolution reaction, perovskite oxides, surface structure",
author = "Tang, {Zhen Kun} and {Di Valentin}, Cristiana and Xunhua Zhao and Liu, {Li Min} and Annabella Selloni",
note = "Funding Information: This work was supported by DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-SC0007347 the National Natural Science Foundation of China (no. 51602092), the Science and Technology Innovation Project Foundation of Hunan Province (no. 2018RS3103), the Hunan Provincial Natural Science Foundation of China (no. 2017JJ3006), the Construct Program for Key Disciplines in Hunan Province and the Science and the Technology Plan Project of Hunan Province (no. 2016TP1020), the Science and Technology Development Plan Project in Hengyang City, (nos. 2017KJ159, 2018KJ121), and Open fund project of Hunan Provincial Key Laboratory of Intelligent Information Processing and Application for Hengyang Normal University (IIPA19K03). We acknowledge use of computational resources at the TIGRESS high-performance computer center at Princeton University. We are grateful to Prof. Hiroshi Onishi for insightful discussions and to Dr. Lara Ferrighi for her help in performing some of the CRYSTAL calculations Funding Information: This work was supported by DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-SC0007347, the National Natural Science Foundation of China (no. 51602092), the Science and Technology Innovation Project Foundation of Hunan Province (no. 2018RS3103), the Hunan Provincial Natural Science Foundation of China (no. 2017JJ3006), the Construct Program for Key Disciplines in Hunan Province and the Science and the Technology Plan Project of Hunan Province (no. 2016TP1020), the Science and Technology Development Plan Project in Hengyang City, (nos. 2017KJ159, 2018KJ121), and Open fund project of Hunan Provincial Key Laboratory of Intelligent Information Processing and Application for Hengyang Normal University (IIPA19K03). We acknowledge use of computational resources at the TIGRESS high-performance computer center at Princeton University. We are grateful to Prof. Hiroshi Onishi for insightful discussions and to Dr. Lara Ferrighi for her help in performing some of the CRYSTAL calculations. Publisher Copyright: Copyright {\textcopyright} 2019 American Chemical Society.",
year = "2019",
month = nov,
day = "1",
doi = "10.1021/acscatal.9b03141",
language = "English (US)",
volume = "9",
pages = "10528--10535",
journal = "ACS Catalysis",
issn = "2155-5435",
publisher = "American Chemical Society",
number = "11",
}