Data-driven multi-element substitution of TiFe alloys for tunable thermodynamics and enhanced activation behaviour for hydrogen storage

YongJun Cho, Matthew D. Witman, Hyung-Ki Park, Won-Seok Ko, Brandon C. Wood, Vitalie Stavila and Eun Seon Cho

J. Mater. Chem. A, 2025
DOI: 10.1039/D5TA04389A

Simple local environment descriptors for accurate prediction of hydrogen absorption and migration in metal alloys

Vladislav Korostelev, James Wagner and Konstantin Klyukin

J. Mater. Chem. A, 2023, 11, 23576
DOI: 10.1039/D3TA04554D

Role of compositionally complex and high entropy alloys for hydrogen storage: A bibliometric and mechanistic assessment

B.S. Ramatsoma, M.E. Makhatha, D.E.P. Klenam and M.O. Bodunrin

Renewable and Sustainable Energy Reviews, 2025, 222, 115903
DOI: 10.1016/j.rser.2025.115903

Thermodynamic and Kinetic Regulation for Mg‐Based Hydrogen Storage Materials: Challenges, Strategies, and Perspectives

Hongyuan Wang, Jie Li, Xinlin Wei, Yan Zheng, Shenglan Yang, Yangfan Lu, Zhao Ding, Qun Luo, Qian Li and Fusheng Pan

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202406639

Elucidating Primary Degradation Mechanisms in High-Cycling-Capacity, Compositionally Tunable High-Entropy Hydrides

Renato Belli Strozi, Matthew Witman, Vitalie Stavila, Jakub Cizek, Kouji Sakaki, Hyunjeong Kim, Oksana Melikhova, Loïc Perrière, Akihiko Machida, Yuki Nakahira, Guilherme Zepon, Walter José Botta and Claudia Zlotea

ACS Appl. Mater. Interfaces, 2023, 15, 38412
DOI: 10.1021/acsami.3c05206

Breaking hardness and electrical conductivity trade-off in Cu-Ti alloys through machine learning and Pareto front

Hang Fu, Tianchuang Gao, Jianbao Gao, Qin Li, Xiangpeng Meng, Min Zhang, Haoyue Ling, Jing Zhong and Lijun Zhang

Materials Research Letters, 2024, 12, 580
DOI: 10.1080/21663831.2024.2358964

Promising Alloys for Hydrogen Storage in the Compositional Space of (TiVNb)100–x(Cr,Mo)x High-Entropy Alloys

Andrei Agafonov, Nayely Pineda-Romero, Matthew D. Witman, Veronica Enblom, Martin Sahlberg, Vivian Nassif, Lei Lei, David M. Grant, Martin Dornheim, Sanliang Ling, Vitalie Stavila and Claudia Zlotea

ACS Appl. Mater. Interfaces, 2025, 17, 41991
DOI: 10.1021/acsami.5c08574

Additively manufactured high-entropy alloys for hydrogen storage: Predictions

Morena S. Xaba

Heliyon, 2024, 10, e32715
DOI: 10.1016/j.heliyon.2024.e32715

Review on onshore and offshore large-scale seasonal hydrogen storage for electricity generation: Focusing on improving compression, storage, and roundtrip efficiency

Marcus J. Adams, Matthew D. Wadge, Drew Sheppard, Alastair Stuart and David M. Grant

International Journal of Hydrogen Energy, 2024, 73, 95
DOI: 10.1016/j.ijhydene.2024.05.421

Thermodynamic Modeling of Complex Solid Solutions in the Lu - H - N System via Graph Neural Network Accelerated Monte Carlo Simulations

Pin-Wen Guan, Catalin D. Spataru, Vitalie Stavila, Reese Jones, Peter A. Sharma and Matthew D. Witman

PRX Energy, 2025, 4
DOI: 10.1103/bsxd-qtph

Review of computational advances in tailoring magnesium-hydrogen interactions: Atomistic simulations meet machine learning

Katarina Batalović, Bojana Paskaš Mamula, Mirjana Medić Ilić, Bojana Kuzmanović, Jana Radaković, Branislav Stanković and Nikola Novaković

International Journal of Hydrogen Energy, 2024, 90, 114
DOI: 10.1016/j.ijhydene.2024.09.454

Large Destabilization of (TiVNb)-Based Hydrides via (Al, Mo) Addition: Insights from Experiments and Data-Driven Models

Nayely Pineda Romero, Matthew Witman, Kim Harvey, Vitalie Stavila, Vivian Nassif, Erik Elkaïm and Claudia Zlotea

ACS Appl. Energy Mater., 2023, 6, 12560
DOI: 10.1021/acsaem.3c02696

Machine Learning in Solid‐State Hydrogen Storage Materials: Challenges and Perspectives

Panpan Zhou, Qianwen Zhou, Xuezhang Xiao, Xiulin Fan, Yongjin Zou, Lixian Sun, Jinghua Jiang, Dan Song and Lixin Chen

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202413430

System and Machine Learning-Guided Materials Design for High-Pressure Hydrogen Compression

Matthew D. Witman, Brendan C. Davis, Vitalie Stavila and Terry Johnson

ACS Appl. Energy Mater., 2025, 8, 10140
DOI: 10.1021/acsaem.5c00887

The role of hydrogen in the synthesis of High-entropy alloys and their hydrides

Garnik Muradyan, Seda Dolukhanyan, Ofelya Ter-Galstyan, Nune Mnatsakanyan, Salavat Khasanov, Karine Asatryan, Sona Mardanyan and Armen Hovhannisyan

Journal of Alloys and Compounds, 2025, 1010, 177327
DOI: 10.1016/j.jallcom.2024.177327

A combined experimental and machine learning exploration of Ti2-xZrxMnCrFeNi high entropy Laves hydrides

Veronica Enblom, Rebecca Clulow, Tae-Jun Ha, Matthew D. Witman, Lauren E. Way, Sung Ju Han, Paulo H.B. Brant Carvalho, Vitalie Stavila, Jin-Yoo Suh, Martin Sahlberg and Julien O. Fadonougbo

Materialia, 2025, 40, 102414
DOI: 10.1016/j.mtla.2025.102414

Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: From predictions to experimental validation

Andrei Agafonov, Nayely Pineda-Romero, Matthew Witman, Vivian Nassif, Gavin B.M. Vaughan, Lei Lei, Sanliang Ling, David M. Grant, Martin Dornheim, Mark Allendorf, Vitalie Stavila and Claudia Zlotea

Acta Materialia, 2024, 276, 120086
DOI: 10.1016/j.actamat.2024.120086

Tailoring the properties of graphene nanosheets during electrochemical exfoliation

Markus Ostermann, Lukas Kalchgruber, Jürgen Schodl, Peter Lieberzeit, Pierluigi Bilotto and Markus Valtiner

Carbon Trends, 2025, 18, 100449
DOI: 10.1016/j.cartre.2024.100449

Resolving the Capacity‐Stability‐Cost Trilemma in Multi‐Principal‐Element Hydrogen Storage Alloys Through Multi‐Objective Optimization

Panpan Zhou, Qianwen Zhou, Wenzhe Liu, Nuo Lei, Yongpeng Chen, Jinghua Jiang, Dan Song, Hai‐Wen Li, Qin‐Yi Li, Lixin Chen and Xuezhang Xiao

Advanced Science, 2025
DOI: 10.1002/advs.202513463