Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces,The Journal of Physical Chemistry Letters

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Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-12-26 00:00:00 , DOI: 10.1021/acs.jpclett.7b01382
Tuan Anh Pham ₁ , Xueqiang Zhang _{2,

3} , Brandon C. Wood ₁ , David Prendergast ₄ , Sylwia Ptasinska _{2,

5} , Tadashi Ogitsu ₁

Affiliation

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.

中文翻译：

集成从头算模拟和X射线光电子能谱：逼真的氧化固体/液体界面描述

许多能量存储和转换设备都依赖于复杂界面上发生的过程，在这些条件下，结构和化学特性通常很难在操作条件下进行探测。一个主要的例子是使用高性能光电化学电池的太阳能水分解，其中包括天然氧化物形成在内的表面化学会影响氢的产生。在本《观点》中，我们讨论了与询问界面化学有关的一些挑战，以及如何通过将显式界面的高级第一性原理计算与环境压力X射线光电子能谱和直接光谱模拟相结合来克服这些挑战。我们说明了在原型InP /水和GaP /水界面处对天然氧化物化学进行洞察的这种组合方法的好处。

更新日期：2017-12-26

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