@article {1041, title = {Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces}, journal = {The Journal of Physical Chemistry Letters}, volume = {9}, year = {2018}, note = {

{\textquoteright}doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen{\textquoteright} {\textquoteright}\n - jyoungstrom{\textquoteright} {\textquoteright}Jason thinks this is great.\n\ \n - jyoungstrom{\textquoteright} {\textquoteright}\n - estechel{\textquoteright}

}, pages = {194-203}, abstract = {

Published on January 4th, 2019. 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.

}, issn = {1948-7185}, doi = {10.1021/acs.jpclett.7b01382}, url = {https://doi.org/10.1021/acs.jpclett.7b01382}, author = {Tuan Anh Pham and Xueqiang Zhang and Brandon C. Wood and David Prendergast and Sylwia Ptasinska and Tadashi Ogitsu} } @article {988, title = {Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution}, journal = {Nature Energy}, volume = {6}, year = {2017}, note = {

{\textquoteright}doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen{\textquoteright} {\textquoteright}\n - jyoungstrom{\textquoteright} {\textquoteright}Jason thinks this is great.\n\ \n - jyoungstrom{\textquoteright} {\textquoteright}\n - estechel{\textquoteright}

}, pages = {17127}, author = {Yuanyue Liu and Jingjie Wu and Ken P Hackenberg and Y. Morris Wang and Yingchao Yang and Kunttal Keyshar and Jing Gu and Tadashi Ogitsu and Robert Vajtai and Jun Lou and Pulickel M. Ajayan and Brandon C. Wood and Boris I. Yakobson} } @article {1007, title = {Methods of photoelectrode characterization with high spatial and temporal resolution}, journal = {Energy \& Environmental Science}, volume = {8}, note = {{\textquoteright}doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen{\textquoteright} {\textquoteright}\n - jyoungstrom{\textquoteright} {\textquoteright}Jason thinks this is great.\n~\n - jyoungstrom{\textquoteright} {\textquoteright}\n - estechel{\textquoteright} }, pages = {2863-2885}, abstract = {Materials and photoelectrode architectures that are highly efficient, extremely stable, and made from low cost materials are required for commercially viable photoelectrochemical (PEC) water-splitting technology. A key challenge is the heterogeneous nature of real-world materials, which often possess spatial variation in their crystal structure, morphology, and/or composition at the nano-, micro-, or macro-scale. Different structures and compositions can have vastly different properties and can therefore strongly influence the overall performance of the photoelectrode through complex structure{\textendash}property relationships. A complete understanding of photoelectrode materials would also involve elucidation of processes such as carrier collection and electrochemical charge transfer that occur at very fast time scales. We present herein an overview of a broad suite of experimental and computational tools that can be used to define the structure{\textendash}property relationships of photoelectrode materials at small dimensions and on fast time scales. A major focus is on in situ scanning-probe measurement (SPM) techniques that possess the ability to measure differences in optical, electronic, catalytic, and physical properties with nano- or micro-scale spatial resolution. In situ ultrafast spectroscopic techniques, used to probe carrier dynamics involved with processes such as carrier generation, recombination, and interfacial charge transport, are also discussed. Complementing all of these experimental techniques are computational atomistic modeling tools, which can be invaluable for interpreting experimental results, aiding in materials discovery, and interrogating PEC processes at length and time scales not currently accessible by experiment. In addition to reviewing the basic capabilities of these experimental and computational techniques, we highlight key opportunities and limitations of applying these tools for the development of PEC materials.}, issn = {1754-5706}, doi = {10.1039/C5EE00835B}, url = {http://pubs.rsc.org/en/content/articlelanding/2015/ee/c5ee00835b}, author = {Daniel V. Esposito and Jason B. Baxter and Jimmy John and Nathan S. Lewis and Thomas P. Moffat and Tadashi Ogitsu and Glen D. O{\textquoteright}Neil and Tuan Anh Pham and A. Alec Talin and Jesus M. Velazquez and Brandon C. Wood} }