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RESEARCH PAPER · Chemistry of Materials · 2023

Thermodynamic Stability and Anion Ordering of Perovskite Oxynitrides

Samuel D. Young, Jiadong Chen, Wenhao Q. Sun, Bryan R. Goldsmith, Ghanshyam Pilania

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Thermodynamic Stability and Anion Ordering of Perovskite OxynitridesOriginalA Bayesian method for selecting data points for thermodynamic modeling of off-stoichiometric metal oxides7Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics7Stability and degradation of (oxy)nitride photocatalysts for solar water splitting26Synthesis and symmetry of perovskite oxynitride CaW(O,N) 31Engineering Defect‐Rich Bimetallic Telluride with Dense Heterointerfaces for High‐Performance Lithium–Sulfur Batteries78Uncovering optical, magnetic, and electrical properties of epitaxial nitrogen-doped lithium ferrite films3Investigation of O/N Ordering in Perovskite-Type Oxynitrides La1−xYxTa(O,N)3 on Long Range and Short Scale5Navigating phase diagram complexity to guide robotic inorganic materials synthesis83Functionalized Single Crystal Perovskite Materials for SERS and Their Potential Detection Applications6Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides17Correlated Anion Disorder in Heteroanionic Cubic TiOF 28Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping7Extracting metal oxide redox thermodynamics from TGA measurements requires moving beyond the linearized van ‘t Hoff approach5Exploring the applications for Abscissic acid (ABA) detection using perovskite derived opto-electronic sensors4Accelerating the identification of stable configurations in mixed-anion perovskite materials0Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering1Synthesizing Zr-based oxynitride with low defects by CaH 2 -assisted nitridation for photocatalytic Z-scheme overall water splitting2Theoretical Understanding of LaTaON2 Decorated With Metal Cocatalysts for Photocatalytic Hydrogen Evolution Reaction4Computational exploration of XV 3 H 8 (X= Li and Na) hydrides for hydrogen storage applications26Predictive model for the discovery of sinter-resistant supports for metallic nanoparticle catalysts by interpretable machine learning34Rapidly synthesized dense BaTa(O,N) 3 ceramics with high permittivity0Innovative approaches in cathode material selection: high-throughput computational screening for anode-free zinc battery and beyond0Thin Film Ta‐Oxynitride Semiconductor Architectures for Fundamental Investigations in Photoelectrocatalytic Water Splitting2Electronic structures, optical properties and reaction mechanism of the Ta3N5/LaTaON2 heterojunction photocatalyst3Machine Learning Prediction of Crystal Structure Stability toward the Design of High-Entropy Oxides2Mathematical State Function Structure Matters in Metal Oxide Reduction Thermodynamic Modeling0Ultra-Scaled and Ultrafast Two-Dimensional Sliding Ferroelectric Memory: From High-Throughput Discovery to Atomic-Scale Kinetics0

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  1. A Bayesian method for selecting data points for thermodynamic modeling of off-stoichiometric metal oxides

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  2. Chemical perspectives on heteroanionic compounds: a potential playground for multiferroics

    Materials Chemistry Frontiers · 2024-01-01

    Karishma Prasad, Vivian Nguyen, Bingheng Ji, Jasmine Quah, Danielle Goodwin, Jian Wang

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  3. Stability and degradation of (oxy)nitride photocatalysts for solar water splitting

    RSC Sustainability · 2024-01-01

    Valérie Werner, Franky Esteban Bedoya-Lora, Ziwei Chai, Julian Hörndl, Jakob Praxmair, Sandra Luber, Sophia Haussener, Simone Pokrant

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  4. Synthesis and symmetry of perovskite oxynitride CaW(O,N) 3

    Materials Horizons · 2024-01-01

    Matthew Edward Sweers, Tzu‐chen Liu, Jiahong Shen, Bingzhang Lu, J. W. Freeland, Christopher Wolverton, Gabriela B. González, Linsey Christine Seitz

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  5. Engineering Defect‐Rich Bimetallic Telluride with Dense Heterointerfaces for High‐Performance Lithium–Sulfur Batteries

    Advanced Functional Materials · 2024-02-23

    Xiangpeng Wu, Rong‐Jun Xie, Daoping Cai, Ban Fei, Chaoqi Zhang, Qidi Chen, Baisheng Sa, Hongbing Zhan

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  6. Uncovering optical, magnetic, and electrical properties of epitaxial nitrogen-doped lithium ferrite films

    Applied Surface Science · 2024-03-02

    Guanhua Su, Yonglong Ga, Ruyi Zhang, Shao‐Dong Cheng, Lu Lu, Jiao Zhang, Jie J. Sun, Xinming Wang, Hongtao Cao, Shao‐Bo Mi, Hongxin Yang, Yanwei Cao

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  7. Investigation of O/N Ordering in Perovskite-Type Oxynitrides La1−xYxTa(O,N)3 on Long Range and Short Scale

    Inorganics · 2024-03-18

    Margarida Barroso, Mian Dai, Cora Bubeck, Marco Scavini, Gabriel Julio Cuello, Hongbin Zhang, Anke Weidenkaff, Marc Widenmeyer

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  8. Navigating phase diagram complexity to guide robotic inorganic materials synthesis

    Nature Synthesis · 2024-04-09

    Jiadong Chen, Samuel R. Cross, Lincoln J. Miara, Jeong‐Ju Cho, Yan Eric Wang, Wenhao Q. Sun

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  9. Functionalized Single Crystal Perovskite Materials for SERS and Their Potential Detection Applications

    Journal of Fluorescence · 2024-04-13

    Muhammad Awais, Syed Muhammad Zaigham Abbas Naqvi, Zhang Wei, Junfeng Wu, Ifzan Arshad, Vijaya Raghavan, Sami Ullah Khan, Jiandong Hu

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  10. Data-driven physics-informed descriptors of cation ordering in multicomponent perovskite oxides

    Cell Reports Physical Science · 2024-04-30

    Jiayu Peng, James R. Jr. Damewood, Rafael Gómez‐Bombarelli

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  11. Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

    Journal of the American Chemical Society · 2024-07-26

    Christophe Legein, Benjamin J. Morgan, Alexander G. Squires, Monique Body, Wei Li, Mario Burbano, Mathieu Salanne, Thibault Charpentier, Olaf J. Borkiewicz, Damien Dambournet

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  12. Global Optimization of Cation Ordering in Perovskites by Recommendation-Based Basin-Hopping

    Journal of Chemical Theory and Computation · 2024-08-01

    Yuxuan Zhang, Zhenjie Li, Zhongkang Han, Runhai Ouyang

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  13. Extracting metal oxide redox thermodynamics from TGA measurements requires moving beyond the linearized van ‘t Hoff approach

    Frontiers in Energy Research · 2024-10-22

    Steven A. Wilson, Paul W. Sarsam, Ellen B. Stechel, Christopher L. Muhich

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  14. Exploring the applications for Abscissic acid (ABA) detection using perovskite derived opto-electronic sensors

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2024-11-19

    Muhammad Awais, Syed Muhammad Zaigham Abbas Naqvi, Zhang Wei, Junfeng Wu, Ifzan Arshad, Vijaya Raghavan, Jiandong Hu

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  15. Accelerating the identification of stable configurations in mixed-anion perovskite materials

    Computational Materials Science · 2024-12-02

    Chunwei Zhu, Xiaotong Yan, Yu-Jie Cen, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

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  16. Structure prediction of mixed-anion perovskites: systematic approach integrating octahedral tilting and anion ordering

    Dalton Transactions · 2025-01-01

    Sanni Määttänen, Antti J. Karttunen

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  17. Synthesizing Zr-based oxynitride with low defects by CaH 2 -assisted nitridation for photocatalytic Z-scheme overall water splitting

    Journal of Materials Chemistry A · 2025-01-01

    Yunfeng Bao, Rong Wang, Hai Zou, Jiating Qu, Zhaochi Feng, Fuxiang Zhang

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  18. Theoretical Understanding of LaTaON2 Decorated With Metal Cocatalysts for Photocatalytic Hydrogen Evolution Reaction

    International Journal of Quantum Chemistry · 2025-04-11

    Xiang Zhang, Yue Liu, Xin Zhou

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  19. Computational exploration of XV 3 H 8 (X= Li and Na) hydrides for hydrogen storage applications

    Chemical Physics · 2025-08-28

    Mohammed Taleb, Youssef Didi, Ouazzani Tayebi Hassani Abdallah, Rodouan Touti, Abdellah Tahiri

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  20. Predictive model for the discovery of sinter-resistant supports for metallic nanoparticle catalysts by interpretable machine learning

    Nature Catalysis · 2025-09-29

    Chenggong Jiang, Bill Yan, Bryan R. Goldsmith, Suljo Linic

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  21. Rapidly synthesized dense BaTa(O,N) 3 ceramics with high permittivity

    Journal of Advanced Ceramics · 2025-11-28

    Duan Li, Sirui Ran, Jiangshan Peng, Lei Zeng, Zhiyi Yang, Songhe Yang, Yanfei Wang, Rongjun Liu

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  22. Innovative approaches in cathode material selection: high-throughput computational screening for anode-free zinc battery and beyond

    Frontiers in Batteries and Electrochemistry · 2025-12-19

    Bui Thi Tham, Seongsoo Park, Hongjun Chang, Taejoon Moon, Janghyuk Moon

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  23. Thin Film Ta‐Oxynitride Semiconductor Architectures for Fundamental Investigations in Photoelectrocatalytic Water Splitting

    ChemPhotoChem · 2026-01-01

    Kyle J. Stephens, Emily Worobiej, Yanik Streit, Juliana Bruneli Falqueto, Christof W. Schneider, Arnold Milenko Müller, Christof Vockenhuber, Dengyao Yang, Motonori Watanabe, Daniele Pergolesi, Thomas K. Lippert

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  24. Electronic structures, optical properties and reaction mechanism of the Ta3N5/LaTaON2 heterojunction photocatalyst

    Journal of Solid State Chemistry · 2026-03-15

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  25. Machine Learning Prediction of Crystal Structure Stability toward the Design of High-Entropy Oxides

    Chinese Physics Letters · 2026-03-30

    Qiancheng Zhou, C. Wang, Liyuan Wang, Zhouzhou Wang, Ming Qiu, Mingdong Dong, Ying Yu

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  26. Mathematical State Function Structure Matters in Metal Oxide Reduction Thermodynamic Modeling

    Journal of Chemical Information and Modeling · 2026-04-21

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  27. Ultra-Scaled and Ultrafast Two-Dimensional Sliding Ferroelectric Memory: From High-Throughput Discovery to Atomic-Scale Kinetics

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