Activity and stability of cobalt phosphides for hydrogen evolution upon water splitting by Ha, Don-Hyung, Han, Binghong, Risch, Marcel, Giordano, Livia, Yao, Koffi Pierre Claver, Karayaylali, Pinar, Shao-Horn, Yang

“…Keywords: Metal phosphide; Hydrogen evolution reaction; HER; Catalysis; Water splitting; Electrocatalysis…”
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First principles high throughput screening of oxynitrides for water-splitting photocatalysts by Wu, Yabi, Lazic, Predrag, Hautier, Geoffroy, Persson, Kristin, Ceder, Gerbrand

“…In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. …”
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A comparative analysis of integrating thermochemical oxygen pumping in water-splitting redox cycles for hydrogen production by Patankar, Aniket S., Wu, Xiao-Yu, Choi, Wonjae, Tuller, Harry L., Ghoniem, Ahmed F.

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Mechanism for spontaneous oxygen and hydrogen evolution reactions on CoO nanoparticles by Park, Kyoung-Won, Kolpak, Alexie M.

“…Overall photocatalytic water splitting with a high efficiency of ~5% has recently been observed for CoO nanoparticle suspensions in the absence of an applied bias or co-catalyst. …”
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Photocatalytic hydrogen evolution activity of Co/CoO hybrid structures: a first-principles study on the Co layer thickness effect by Park, Kyoung-Won, Kolpak, Alexie M.

“…To find an optimal hybrid structure for the photocatalytic HER in water splitting, we herein construct Co/CoO hybrid structures with variation of the Co layer thickness, using density functional theory (DFT) calculations. …”
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Screening Oxide Support Materials for OER Catalysts in Acid by Han, Binghong, Risch, Marcel, Belden, Samuel, Lee, Seonggyu, Bayer, Domnik, Mutoro, Eva, Shao-Horn, Yang

“…The lack of stable and economic supporting materials at high voltages hampers the development of electrocatalysts for oxygen evolution reaction (OER), which is the major source of energy loss in water splitting to produce hydrogen. In this work, we developed systematic methods to evaluate candidate compounds that can potentially replace traditional carbon support for OER catalysts. …”
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Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states by Persson, Kristin A., Waldwick, Bryn L., Lazic, Predrag, Ceder, Gerbrand

“…We formally outline the thermodynamic principles of the scheme and show examples of successful applications of the proposed framework on (1) the evaluation of the water-splitting photocatalyst material Ta3N5 for aqueous stability, (2) the stability of small nanoparticle Pt in acid water, and (3) the prediction of particle morphology and facet stabilization of olivine LiFePO[subscript 4] as a function of aqueous conditions.…”
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Prediction of semiconductor band edge positions in aqueous environments from first principles by Wu, Yabi, Chan, Maria K., Ceder, Gerbrand

“…The ability to predict a semiconductor's band edge positions in solution is important for the design of water-splitting photocatalyst materials. In this paper, we introduce a first-principles method to compute the conduction-band minima of semiconductors relative to the water H2O/H2 [H subscript 2 O / H subscript 2] level using density functional theory with semilocal functionals and classical molecular dynamics. …”
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Thermodynamic assessment of the solar-to-fuel performance of La0.6Sr0.4Mn1-yCryO3- perovskite solid solution series by Bork, Alexander H., Povoden-Karadeniz, Erwin, Carrillo, Alfonso J., Rupp, Jennifer Lilia Marguerite

“…The proposed model allows for continuous simulative scanning of redox thermodynamics from zero Cr-doping to a fully substituted chromite perovskite. For isothermal water splitting, the composition La0.6Sr0.4Mn0.2Cr0.8O3-δ displays the highest fuel yield and efficiency of 2.7% due to a high thermodynamic driving force at elevated temperature for this composition. …”
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