Article
Chemistry, Physical
Mariana de Brito Ferraz, Walter Jose Botta, Guilherme Zepon
Summary: In this study, a novel Mg-containing high entropy alloy was synthesized and characterized. The alloy composition was designed to increase its hydrogen storage capacity by increasing the atomic fraction of lightweight elements and improving hydrogen affinity. Different synthesis routes resulted in different phases formed during hydrogen absorption/desorption.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Nanoscience & Nanotechnology
Sauradeep Majumdar, Seyed Mohamad Moosavi, Kevin Maik Jablonka, Daniele Ongari, Berend Smit
Summary: This study developed a database of around 20,000 hypothetical MOFs, visualizing and quantifying their diversity using machine learning techniques. The addition of these structures improved the overall diversity metrics of the databases, especially in terms of the chemistry of metal nodes. Evaluations using grand-canonical Monte Carlo simulations showed that many of these diverse structures outperformed benchmark materials in post-combustion carbon capture and hydrogen storage applications.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Jiewei Cheng, Tingwei Li, Yongyi Wang, Ahmed H. Ati, Qiang Sun
Summary: In this study, a multiscale workflow was proposed to computationally screen a large number of MXene compounds for hydrogen storage under near ambient conditions. By training neural networks and validating through simulations, it was found that ScYC exhibits a high hydrogen storage capacity.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
L. Zhao, L. Jiang, L. X. Yang, H. Wang, W. Y. Zhang, G. Y. Ji, X. Zhou, W. A. Curtin, X. B. Chen, P. K. Liaw, S. Y. Chen, H. Z. Wang
Summary: By employing the High-Throughput Hot-Isostatic-Pressing based Micro-Synthesis Approach (HT-HIP-MSA), 85 combinatorial alloys in a 13-principal element alloying space were synthesized and characterized, and their composition-structure-property relationships were experimentally and computationally analyzed. The results revealed that the addition of Mn extended the solubility of the alloys, most quinary and senary alloys exhibited destabilizing behavior, and the alloys showed distinctive solid-solution-strengthening effects.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Seoin Back, Jonggeol Na, Zachary W. Ulissi
Summary: The electrochemical reduction of O-2 offers a cleaner and decentralized pathway for H2O2 production compared to the current energy-intensive methods. By optimizing adsorption ensembles and identifying suitable catalysts, high-throughput screening can lead to the development of efficient catalysts for selective H2O2 production. This approach, combined with machine learning techniques, shows promising potential for future screening processes.
Article
Materials Science, Multidisciplinary
Shuo Peng, Zhi-Long Tan, Jun-Min Zhang, Chuan-Jun Wang, Ming Wen, Zong-Yan Zhao
Summary: High-throughput first-principles calculations and melt-quench ab initio molecular dynamics simulations were used to explore the microstructure and properties of Sb-Te alloys. The results show that Sb1-xTex (0.4 < x < 0.6) solid solution is a potential candidate for PCMs with two distinct electrical states, strong isotropy in electric conductivity, and strong quasi two-dimensionality of electronic states.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Shunyu Liu, Corbin M. Grohol, Yung C. Shin
Summary: This paper demonstrates the effectiveness of utilizing the blown-powder additive manufacturing process, directed energy deposition (DED), for the design and synthesis of high entropy alloys (HEAs). Different microstructures of CoCrFeNiTi HEAs were successfully synthesized through a careful design of composition and particle size. The HEAs exhibited high oxidation resistance and hardness values, comparable to popular wear-resistant materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Tianle Yue, Jinlong He, Lei Tao, Ying Li
Summary: The ability to store and release elastic strain energy, as well as mechanical strength, are crucial factors in mechanical systems. To improve the resilience of linear elastic solids, a computational method using machine learning is proposed to identify polymers with high modulus of resilience. This method efficiently speeds up the discovery of high-performing polymers and can be applied to other polymer material discovery challenges.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Wei Jiang, Yi Peng, Yuchen Mao, Hui Wang, Liuzhang Ouyang, Runze Yu, Changqing Jin, Min Zhu
Summary: In this study, high pressure solidification was successfully used to obtain a metastable Y0.7Zr0.24Ti0.06Fe2 alloy with supersaturated Ti in the YFe2 based C15 Laves phase. The segregation of Ti, Y, Zr and multi-phase formation were suppressed, and the resulting HPS alloy consisted of primary C15 phase (C15-1) and secondary C15 phase (C15-2) with 77.1% and 22.9% of the total content, respectively. Additionally, the hydrogen absorption and desorption capacities were substantially increased. This study demonstrates that the combination of high-pressure solidification and alloying is an effective method for exploring new hydrogen storage materials with metastable structure and high performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Wei Jiang, Yi Peng, Yuchen Mao, Hui Wang, Liuzhang Ouyang, Runze Yu, Changqing Jin, Min Zhu
Summary: In this study, a metastable hydrogen storage alloy was successfully synthesized using high pressure solidification, which exhibited improved hydrogen absorption and desorption capacities. The findings demonstrate that the combination of high pressure solidification and alloying is an effective method for exploring new high-performance hydrogen storage materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
I. I. Okseniuk, V. O. Litvinov, D. Shevchenko, R. L. Vasilenko, S. Bogatyrenko, V. V. Bobkov
Summary: This study summarizes the results of combined SIMS-TDS measurements on the interaction of hydrogen with various alloys at hydrogen pressures below 1 x 10(-2) Pa and temperatures ranging from 300 to 1100 K. The alloys showed varying levels of hydrogen absorption effectiveness and release temperatures, with different mechanisms such as chemisorption and bulk diffusion being involved. The comparative effectiveness of hydrogen absorption by the alloys followed the sequence Zr65V30Ti5 > Zr(V0.75Fe0.25)(2) > Zr2Fe.
Article
Engineering, Manufacturing
Jonathan W. Pegues, Michael A. Melia, Raymond Puckett, Shaun R. Whetten, Nicolas Argibay, Andrew B. Kustas
Summary: The study presents an efficient method for rapidly evaluating the properties of complex concentrated alloys using powder-based directed energy deposition additive manufacturing. Through in situ alloying, a broad range of compositions in a single metallurgical sample was synthesized, allowing for a quick assessment of the alloy's performance.
ADDITIVE MANUFACTURING
(2021)
Article
Multidisciplinary Sciences
Zhenzhen Wang, Jiangjiexing Wu, Jia-Jia Zheng, Xiaomei Shen, Liang Yan, Hui Wei, Xingfa Gao, Yuliang Zhao
Summary: The study uses density functional theory calculations to investigate the principles behind the SOD-like catalytic activity of nanomaterials, proposing energy level and adsorption energy principles for quantitatively describing the activity. These principles were validated through experiments on metal-organic frameworks and can be easily implemented in computer programs for screening NMs with intrinsic SOD-like activity. A general predicting theory for superoxide-dismutase mimicking nanomaterials is currently lacking.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Huazhou Hu, Chuanming Ma, Lu Zhou, Houqun Xiao, Qingjun Chen
Summary: The supply bottleneck and high cost of V have negatively affected its application. However, research shows that V plays an undeniable role in enhancing hydrogen storage properties. By substituting V with Mo and designing alloys, the need for V can be reduced while achieving higher hydrogen capacity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Xinyi Gong, Karthikeyan Gnanasekaran, Kaikai Ma, Christopher J. Forman, Xingjie Wang, Shengyi Su, Omar K. Farha, Nathan C. Gianneschi
Summary: Metal-organic frameworks (MOFs) constructed from Zr-6 nodes and tetratopic carboxylate linkers exhibit high structural diversity and complexity. By utilizing high-throughput transmission electron microscopy (TEM), phase diagrams for Zr-6-MOFs with 1,4-dibromo-2,3,5,6-tetrakis(4-carboxyphenyl)benzene linkers can be rapidly generated, providing valuable insights into the correlation between MOF topologies and experimental parameters.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Analytical
Brian E. Hayden, Fiona K. Rogers
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2018)
Article
Chemistry, Applied
Sara Frost, Samuel Guerin, Brian E. Hayden, Jean-Philippe Soulie, Chris Vian
ACS COMBINATORIAL SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
Ioanna Bakaimi, Xingli He, Samuel Guerin, Nur Zatil Ismah Hashim, Qi Luo, Ian M. Reaney, Steven Gao, Brian E. Hayden, C. H. Kees de Groot
JOURNAL OF MATERIALS CHEMISTRY C
(2018)
Article
Optics
Davide Piccinotti, Behrad Gholipour, Jin Yao, Kevin F. Macdonald, Brian E. Hayden, Nikolay I. Zheludev
Article
Chemistry, Physical
Jovine Emmanuel, Brian E. Hayden, Jaffar Saleh-Subaie
JOURNAL OF CATALYSIS
(2019)
Article
Materials Science, Multidisciplinary
Davide Piccinotti, Behrad Gholipour, Jin Yao, Kevin F. MacDonald, Brian E. Hayden, Nikolay I. Zheludev
ADVANCED OPTICAL MATERIALS
(2018)
Article
Materials Science, Multidisciplinary
Yi Huang, Piotr Bazarnik, Diqing Wan, Dan Luo, Pedro Henrique R. Pereira, Malgorzata Lewandowska, Jin Yao, Brian E. Hayden, Terence G. Langdon
Article
Chemistry, Multidisciplinary
Davide Piccinotti, Behrad Gholipour, Jin Yao, Kevin F. MacDonald, Brian E. Hayden, Nikolay I. Zheludev
ADVANCED MATERIALS
(2019)
Article
Materials Science, Ceramics
Mabkhoot A. Alsaiari, Nabil A. Alhemiary, Ahmad Umar, Brian E. Hayden
CERAMICS INTERNATIONAL
(2020)
Article
Optics
Behrad Gholipour, Stephen R. Elliott, Maximilian J. Mueller, Matthias Wuttig, Daniel W. Hewak, Brian E. Hayden, Li Yifei, Seong Soon Jo, Rafael Jaramillo, Robert E. Simpson, Junji Tominaga, Cui Yihao, Avik Mandal, Benjamin J. Eggleton, Martin Rochette, Mohsen Rezaei, Imtiaz Alamgir, Hosne Mobarok Shamim, Robi Kormokar, Arslan Anjum, Gebrehiwot Tesfay Zeweldi, Tushar Sanjay Karnik, Juejun Hu, Safa O. Kasap, George Belev, Alla Reznik
Summary: Alloys of sulfur, selenium and tellurium, known as chalcogenide semiconductors, provide a versatile and controllable material platform for a range of photonic applications. They have nonlinear optical and photoconductive properties, wide transmission windows, and various dielectric and plasmonic properties across different frequencies. The roadmap collection emphasizes the critical role of chalcogenide semiconductors in traditional and emerging photonic technologies, and showcases the potential of this field through selected socio-economically important research areas.
JOURNAL OF PHYSICS-PHOTONICS
(2023)
Review
Chemistry, Multidisciplinary
Samuel Guerin, Brian E. Hayden
CHEMICAL COMMUNICATIONS
(2019)
Article
Chemistry, Multidisciplinary
Kieren Bradley, Kyriakos Giagloglou, Brian E. Hayden, Hugo Jungius, Chris Vian