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

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

doi:10.1021/acs.jpclett.7b01382

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

Journal Article · Thu Dec 14 00:00:00 EST 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b01382· OSTI ID:1543666

^[1]; Zhang, Xueqiang ^[2];

^[1]; Prendergast, David ^[3];

^[4]; Ogitsu, Tadashi ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Notre Dame, IN (United States). Radiation Lab.
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Notre Dame, IN (United States)

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. Lastly, 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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Notre Dame, IN (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344; FC02-04ER15533

OSTI ID:: 1543666

Alternate ID(s):: OSTI ID: 1844497

Report Number(s):: LLNL-JRNL-778778

Journal Information:: Journal of Physical Chemistry Letters, Vol. 9, Issue 1; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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

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