@article {1096, title = {Continuous on-sun solar thermochemical hydrogen production via an isothermal redox cycle}, journal = {Applied Energy}, volume = {249}, year = {2019}, month = {09/2019}, pages = {368-376}, abstract = {

Published in September 2019.

}, issn = {03062619}, doi = {10.1016/j.apenergy.2019.04.169}, url = {https://linkinghub.elsevier.com/retrieve/pii/S0306261919308293}, author = {Amanda L. Hoskins and Samantha L. Millican and Caitlin E. Czernik and Ibraheam Alshankiti and Judy C. Netter and Timothy J. Wendelin and Charles B. Musgrave and Alan W. Weimer} } @article {1074, title = {New tolerance factor to predict the stability of perovskite oxides and halides}, journal = {Science Advances}, volume = {5}, year = {2019}, note = {

Copyright {\textcopyright} 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY).. This is an open-access article distributed under the terms of the Creative Commons Attribution license, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

}, month = {02/2019}, pages = {eaav0693}, abstract = {

Published on February 1st, 2019. Predicting the stability of the perovskite structure remains a long-standing challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92\% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX3 materials (X = O2-, F-, Cl-, Br-, I-) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to generalize outside the training set for 1034 experimentally realized single and double perovskites (91\% accuracy) and is applied to identify 23,314 new double perovskites (A2BB'X6) ranked by their probability of being stable as perovskite. This work guides experimentalists and theorists toward which perovskites are most likely to be successfully synthesized and demonstrates an approach to descriptor identification that can be extended to arbitrary applications beyond perovskite stability predictions. Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.

}, issn = {2375-2548}, doi = {10.1126/sciadv.aav0693}, url = {https://advances.sciencemag.org/content/5/2/eaav0693}, author = {Christopher J. Bartel and Christopher Sutton and Bryan R. Goldsmith and Runhai Ouyang and Charles B. Musgrave and Luca M. Ghiringhelli and Matthias Scheffler} } @article {1078, title = {The role of decomposition reactions in assessing first-principles predictions of solid stability}, journal = {npj Computational Materials}, volume = {5}, year = {2019}, pages = {4}, abstract = {

Published on January 4th, 2019. The performance of density functional theory approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, ΔHf. However, a compound competes thermodynamically with both other compounds and their constituent elemental forms, and thus, the enthalpies of the decomposition reactions to these competing phases, ΔHd, determine thermodynamic stability. We evaluated the phase diagrams for 56,791 compounds to classify decomposition reactions into three types: 1. those that produce elemental phases, 2. those that produce compounds, and 3. those that produce both. This analysis shows that the decomposition into elemental forms is rarely the competing reaction that determines compound stability and that approximately two-thirds of decomposition reactions involve no elemental phases. Using experimentally reported formation enthalpies for 1012 solid compounds, we assess the accuracy of the generalized gradient approximation (GGA) (PBE) and meta-GGA (SCAN) density functionals for predicting compound stability. For 646 decomposition reactions that are not trivially the formation reaction, PBE (mean absolute difference between theory and experiment (MAD)\ =\ 70\ meV/atom) and SCAN (MAD\ =\ 59\ meV/atom) perform similarly, and commonly employed correction schemes using fitted elemental reference energies make only a negligible improvement (~2 meV/atom). Furthermore, for 231 reactions involving only compounds (Type 2), the agreement between SCAN, PBE, and experiment is within ~35\ meV/atom and is thus comparable to the magnitude of experimental uncertainty.

}, issn = {2057-3960}, doi = {10.1038/s41524-018-0143-2}, url = {https://www.nature.com/articles/s41524-018-0143-2}, author = {Christopher J. Bartel and Alan W. Weimer and Stephan Lany and Charles B. Musgrave and Aaron M. Holder} } @article {1076, title = {Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry}, journal = {Nature Communications}, volume = {9}, year = {2018}, month = {10/2018}, pages = {4168}, issn = {2041-1723}, doi = {10.1038/s41467-018-06682-4}, url = {https://www.nature.com/articles/s41467-018-06682-4}, author = {Christopher J. Bartel and Samantha L. Millican and Ann M. Deml and John R. Rumptz and William Tumas and Alan W. Weimer and Stephan Lany and Vladan Stevanovi{\'c} and Charles B. Musgrave and Aaron M. Holder} } @article {821, title = {A review and perspective of efficient hydrogen generation via solar thermal water splitting}, journal = {Wiley Interdisciplinary Reviews: Energy and Environment}, volume = {5}, year = {2016}, 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 = {261-287}, abstract = {Published in May 2016.}, issn = {20418396}, doi = {10.1002/wene.174}, url = {http://doi.wiley.com/10.1002/wene.174}, author = {Christopher L. Muhich and Brian D. Ehrhart and Ibraheam Al-Shankiti and Barbara J. Ward and Charles B. Musgrave and Alan W. Weimer} } @article {861, title = {Predicting the solar thermochemical water splitting ability and reaction mechanism of metal oxides: a case study of the hercynite family of water splitting cycles}, journal = {Energy Environ. Sci.}, year = {2015}, 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} }, issn = {1754-5692, 1754-5706}, doi = {10.1039/C5EE01979F}, url = {http://xlink.rsc.org/?DOI=C5EE01979F}, author = {Christopher L. Muhich and Brian D. Ehrhart and Vanessa A. Witte and Samantha L. Miller and Eric N. Coker and Charles B. Musgrave and Alan W. Weimer} } @article {939, title = {Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics}, journal = {Energy \& Environmental Science}, volume = {7}, year = {2014}, 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 = {1996}, issn = {1754-5692, 1754-5706}, doi = {10.1039/c3ee43874k}, url = {http://xlink.rsc.org/?DOI=c3ee43874k}, author = {Ann M. Deml and Vladan Stevanovi{\'c} and Christopher L. Muhich and Charles B. Musgrave and Ryan O{\textquoteright}Hayre} } @article {964, title = {Extracting kinetic information from complex gas{\textendash}solid reaction data}, journal = {Industrial \& Engineering Chemistry Research}, volume = {54}, 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 = {4113-4122}, issn = {0888-5885, 1520-5045}, doi = {10.1021/ie503894f}, url = {http://pubs.acs.org/doi/abs/10.1021/ie503894f}, author = {Christopher L. Muhich and Kayla C. Weston and Darwin Arifin and Anthony H. McDaniel and Charles B. Musgrave and Alan W. Weimer} } @article {847, title = {Intrinsic material properties dictating oxygen vacancy formation energetics in metal oxides}, journal = {The Journal of Physical Chemistry Letters}, volume = {6}, 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 = {1948-1953}, abstract = {*The authors use first-principles calculations to explore the relationship between the energy required to form an oxygen vacancy and intrinsic bulk material properties. They derive a simple model that predicts vacancy formation energy at substantially reduced computational cost which may facilitate high throughput computational screening of STC materials.}, issn = {1948-7185}, doi = {10.1021/acs.jpclett.5b00710}, url = {http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00710}, author = {Ann M. Deml and Aaron M. Holder and Ryan P. O{\textquoteright}Hayre and Charles B. Musgrave and Vladan Stevanovi{\'c}} } @article {938, title = {Tunable oxygen vacancy formation energetics in the complex perovskite oxide SrxLa1{\textendash}xMnyAl1{\textendash}yO3}, journal = {Chemistry of Materials}, volume = {26}, 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 = {6595-6602}, issn = {0897-4756, 1520-5002}, doi = {10.1021/cm5033755}, url = {http://pubs.acs.org/doi/abs/10.1021/cm5033755}, author = {Ann M. Deml and Vladan Stevanovi{\'c} and Aaron M. Holder and Michael Sanders and Ryan O{\textquoteright}Hayre and Charles B. Musgrave} }