Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces

Tuan Anh Pham*, Xueqiang Zhang, Brandon C. Wood, David Prendergast, Sylwia Ptasinska, Tadashi Ogitsu

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

29 引用 (Scopus)

摘要

Many energy storage and conversion devices rely on processes that take place at complex interfaces, where structural and chemical properties are often difficult to probe under operating conditions. A primary example is solar water splitting using high-performance photoelectrochemical cells, where surface chemistry, including native oxide formation, affects hydrogen generation. In this Perspective, we discuss some of the challenges associated with interrogating interface chemistry, and how they may be overcome by integrating high-level first-principles calculations of explicit interfaces with ambient pressure X-ray photoelectron spectroscopy and direct spectroscopic simulations. We illustrate the benefit of this combined approach toward insights into native oxide chemistry at prototypical InP/water and GaP/water interfaces. This example suggests a more general roadmap for obtaining a realistic and reliable description of the chemistry of complex interfaces by combining state-of-the-art computational and experimental techniques.

源语言英语
页(从-至)194-203
页数10
期刊Journal of Physical Chemistry Letters
9
1
DOI
出版状态已出版 - 4 1月 2018
已对外发布

指纹

探究 'Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces' 的科研主题。它们共同构成独一无二的指纹。

引用此

Pham, T. A., Zhang, X., Wood, B. C., Prendergast, D., Ptasinska, S., & Ogitsu, T. (2018). Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces. Journal of Physical Chemistry Letters, 9(1), 194-203. https://doi.org/10.1021/acs.jpclett.7b01382