Review
Materials Science, Multidisciplinary
Hang Yang, Zhao Ding, Yu-Ting Li, Shao-Yuan Li, Ping-Keng Wu, Quan-Hui Hou, Yang Zheng, Biao Gao, Kai-Fu Huo, Wen-Jia Du, Leon L. Shaw
Summary: Developing safer and more efficient hydrogen storage technology is crucial for the realization of the hydrogen economy. MgH2 has been extensively studied as a promising solid-state hydrogen storage material due to its lightweight, high storage density, and abundant reserves. However, practical applications have been hindered by issues such as stable thermodynamics, sluggish kinetics, and rapid capacity decay.
Article
Chemistry, Physical
M. Ismail
Summary: Magnesium hydride (MgH2) is a promising material for solid-state hydrogen storage due to its reversible nature and high storage capacity. However, slow kinetics and high stability have hindered its commercialization. By adding hafnium tetrachloride (HfCl4) as a catalyst, the desorption kinetics and thermodynamics of MgH2 can be improved, with the optimal enhancement observed at 15 wt% HfCl4 doping.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
N. A. Sazelee, N. A. Ali, M. S. Yahya, M. F. Md Din, M. Ismail
Summary: In this study, BaMnO3 was used as an additive to improve the drawbacks of MgH2, resulting in a lower desorption temperature, faster absorption kinetics, and lower activation energy. The formation of certain compounds enhanced the performance of MgH2.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Dezhu Tan, Cong Peng, Qingan Zhang
Summary: In this study, a Mg-Ni-TiS2 composite was synthesized through a solution-based method, which showed improved hydrogen desorption kinetics due to the synergistic catalytic effect of Mg2NiH4, TiH2, and TiS2. The composite also exhibited high cycle stability. This work provides a feasible approach for the development of Mg-based hydrogen storage materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Cong Peng, Yongtao Li, Qingan Zhang
Summary: This paper proposes a new approach to improve the sorption kinetics of magnesium hydride by catalyzing it with highly dispersed nickel nanoparticles. The experiment demonstrates that the in-situ formation of highly dispersed Ni nanoparticles in the MgH2 matrix significantly enhances the hydrogen desorption kinetics and retention rate of MgH2.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Energy & Fuels
N. S. C. Mazlan, F. A. Halim Yap, M. S. Yahya, S. B. Mohamed, N. A. Sazelee, N. A. Ali, I. Jusoh, M. Ismail
Summary: This study focuses on the catalytic effect of TiF3 on the hydrogen storage properties of the MgH2-Na3AlH6-LiBH4 system produced by ball milling. The addition of TiF3 catalyst results in a faster hydrogen uptake and release rate compared to the catalyst-free system. The apparent activation energy for the dissociation of Li3AlH6, MgH2, and NaBH4 in the TiF3-doped composite is significantly reduced. TiF3's catalytic performance is attributed to the in-situ production of Al-Ti and Al-F phases during the dehydrogenation process.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
N. N. Sulaiman, M. Ismail, A. H. A. Rashid, N. A. Ali, N. A. Sazelee, S. N. Timmiati
Summary: The hydrogen sorption performances of the 4MgH(2) + LiAlH4 system destabilized with 5 wt% Al2TiO5 showed significantly improved dehydrogenation temperature and kinetics. The introduction of Al2TiO5 resulted in earlier hydrogen liberation and enhanced absorption and desorption kinetics, indicating a synergistic effect on hydrogen storage behavior.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Peng Wang, Zhihui Tian, Zexuan Wang, Chaoqun Xia, Tai Yang, Xiulong Ou
Summary: In this study, transition metal sulfides were used as catalysts to enhance the hydrogen storage behaviors of MgH2. The addition of sulfides significantly increased the desorption and absorption kinetics of hydrogen in MgH2, with MgH2-TiS2 showing the best performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Environmental Sciences
Kanhaiya Chawla, Deepak Kumar Yadav, Abhinav Bajpai, Sushant Kumar, Chhagan Lal
Summary: This study investigates the improvement of hydrogen storage properties of MgH2 by using activated carbon as a catalyst in MgH2-AC nanocomposites. The results show that the presence of activated carbon helps reduce oxygen in MgO phase, leading to significantly enhanced absorption capacity and kinetics in the MgH2-AC nanocomposites. The nanocomposites also exhibit high hydrogenation properties with the presence of beta- and gamma-phases of MgH2, as supported by XRD data.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Engineering, Environmental
Haizhen Liu, Xingqing Duan, Zhiye Wu, Hui Luo, Xinhua Wang, Cunke Huang, Zhiqiang Lan, Wenzheng Zhou, Jin Guo, Mohammad Ismail
Summary: In this work, a bimetallic open layered Ti2VC2 MXene was successfully synthesized and showed good enhancing impact on the hydrogen storage properties of MgH2. MgH2-Ti2VC2 starts dehydrogenation at a lower temperature and both MgH2-Ti2VC2 and MgH2-Ti2VAlC2 can start rehydrogenation at room temperature. The reversible capacity of MgH2-Ti2VC2 only slightly decreases after 100 cycles.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Energy & Fuels
Weitao Shi, Feifan Hong, Renhuan Li, Ruolin Zhao, Sizhi Ding, Ziqi Liu, Peilin Qing, Yi Fan, Haizhen Liu, Jin Guo, Zhiqiang Lan
Summary: MnO2-doped Ti3C2 was used as a catalyst to enhance the hydrogen storage performance of MgH2. The doped sample exhibited good adsorption ability at room temperature and could absorb 5.13 wt% hydrogen in 400 s at 75°C. The composite did not alter the thermodynamic properties of MgH2 and formed multiphase interfaces, improving the hydrogen storage performance. This study provides a new strategy for preparing efficient catalysts for hydrogen storage applications.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Green & Sustainable Science & Technology
Zexuan Wang, Zhihui Tian, Pufan Yao, Huimin Zhao, Chaoqun Xia, Tai Yang
Summary: Nickel phosphide (Ni2P) is synthesized and introduced into magnesium hydride (MgH2) to enhance the hydrogen storage performance. The addition of Ni2P decreases the dehydrogenation temperature of MgH2 and improves the hydrogen absorption and desorption kinetics of the composites.
Article
Energy & Fuels
Haoyuan Li, Qiang Fu, Hongyun Qin, Xia Chen, Qicheng Zhang, Hui Zhang, Shoudong Wang, Zixu Dong, Ming Wang
Summary: In this study, the controllable and continuous MgH2 hydrolysis was achieved by using an optimized porous filter element, which provides valuable reference for continuous MgH2 hydrolysis.
Article
Chemistry, Physical
Sruthy Balakrishnan, Terry D. Humphries, Mark Paskevicius, Craig E. Buckley
Summary: Calcium hydride has shown potential as a hydrogen storage and thermochemical energy storage material, but its high operating temperature has limited its application and research on its hydrogen sorption thermodynamics. This study provides experimental data on the thermodynamic properties and activation energy of CaH2 in both solid and molten states, filling the gap in the thermodynamics of the Ca-H system for the first time in over 60 years.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Zhen Zhang, Renata M. Wentzcovitch
Summary: In this study, the thermodynamic properties of cubic CaPv in the Earth's lower mantle were investigated using ab initio calculations to accurately capture anharmonic effects. By calculating anharmonic phonon dispersions and free energy, various thermodynamic properties of CaPv were determined, providing insights into the thermoelastic properties of strongly anharmonic materials at high pressures and temperatures.
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)