Article
Engineering, Environmental
Xi Lin, Wei Xie, Qi Zhu, Hongguang Yang, Qian Li
Summary: This study parameterized, experimentally validated, and applied a model to accurately simulate the absorption and desorption processes in a double-layered annulus metal hydride tank. The results showed that the hydrogen absorption performance can be enhanced by increasing initial porosity and decreasing initial particle radius, temperature, and hydrogen concentration. On the other hand, hydrogen desorption performance mainly depends on increasing the hydrogen concentration.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
J. L. Snider, T. M. Mattox, Y-S Liu, L. F. Wan, P. Wijeratne, M. D. Allendorf, V Stavila, B. C. Wood, L. E. Klebanoff
Summary: LiH significantly improves the hydrogenation of MgB2, lowering the temperature and without forming undesirable intermediates, while TiH2 is essentially inert when mixed with MgB2 during high-pressure hydrogenation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Xin Zhang, Lingchao Zhang, Wenxuan Zhang, Zhuanghe Ren, Zhenguo Huang, Jianjiang Hu, Mingxia Gao, Hongge Pan, Yongfeng Liu
Summary: This work presents an effective synthetic strategy for low-temperature and highly reversible hydrogen cycling with LiBH4 nanocomposite, showing superior hydrogen sorption capabilities and stable cyclability. The key factor influencing hydrogen cycling is the reactivity of boron, which has been successfully addressed in this study. The synergistic effects of nanostructuring and nanocatalysis contribute to efficient formation of BH4- hydrogenation and elemental boron during dehydrogenation process, shedding light on new strategies for practical hydrogen storage applications in borohydride family.
Article
Chemistry, Multidisciplinary
Shaolei Zhao, Long Liang, Baozhong Liu, Limin Wang, Fei Liang
Summary: The introduction of lithium nitride as a catalyst in aluminum hydride significantly reduces the dehydrogenation temperature and provides stable hydrogen capacity. Adjusting the mass fraction of lithium nitride enables the release of hydrogen at different temperatures.
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
Chemistry, Physical
A. N. Kazakov, D. V. Blinov, V. Yu Bodikov, S. V. Mitrokhin, A. A. Volodin
Summary: The study investigated the structure, hydrogen storage, and electrochemical properties of annealed low-Co AB5-type intermetallic compounds. Partial substitution of metals could improve the cycle life and capacity retention of the alloys, while low-Co alloys show better overall electrochemical properties compared to high-Co alloys.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Muhammad Usman, Jalil ur Rehman, M. Bilal Tahir, Abid Hussain
Summary: This study investigates the physical properties of KGaH3 and LiGaH3, including lattice parameters, band gap, magnetic behavior, mechanical properties, and optical properties. The compounds are found to be stable cubic metallic materials with antiferromagnetic behavior and anisotropic properties. LiGaH3 exhibits better mechanical and hydrogen storage properties, making it a preferred material for hydrogen storage applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
J. L. Snider, T. M. Mattox, Y-S Liu, L. F. Wan, P. Wijeratne, M. D. Allendorf, V Stavila, B. C. Wood, L. E. Klebanoff
Summary: The study reveals that LiH/MgB2 and TiH2 have different effects on the hydrogen storage properties of MgB2, with LiH/MgB2 showing higher reactivity in the surface and near-surface regions, while TiH2 does not significantly aid MgB2 hydrogenation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Nurul Amirah Ali, Muhammad Amirul Nawi Ahmad, Muhammad Syarifuddin Yahya, Noratiqah Sazelee, Mohammad Ismail
Summary: The effect of nanosized CoTiO3 additive on the desorption behavior of LiAlH4 was investigated for the first time in this study. The addition of CoTiO3 improved the desorption behavior of LiAlH4, reducing the desorption temperature and increasing the desorption rate. The experimental results suggest that the CoTiO3 additive promoted notable advancements in the desorption performance of LiAlH4 through the in situ-formed active species.
Article
Chemistry, Physical
Zi Jun Gao, Zhou Peng Li, Bin Hong Liu
Summary: In this study, La-incorporated Ni-B amorphous composites were synthesized and found to significantly improve the dehydrogenation kinetics of MgH2, showing higher structural and catalytic stability.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Mengchen Song, Runkai Xie, Liuting Zhang, Xuan Wang, Zhendong Yao, Tao Wei, Danhong Shang
Summary: Efficient catalysts composed of Ce and Ni (CeNi5 alloy) were successfully synthesized, which significantly improved the hydrogen storage performance of magnesium hydride (MgH2). The addition of CeNi5 reduced the initial hydrogen release temperature and increased the hydrogen absorption capacity of MgH2. The merging of Gateway and Spillover effects in one catalyst enhanced the hydrogen storage kinetics of MgH2, suggesting a potential design strategy for highly-effective catalysts in the future.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2023)
Article
Chemistry, Physical
Taejun Ha, Vivek Shukla, Taewook Na, Young Whan Cho, Jin-Yoo Suh, Jae-Hyeok Shim, Young -Su Lee
Summary: This study reports the development of a two-stage metal hydride hydrogen compressor capable of compressing hydrogen from 1 to 30 MPa through a temperature change. The selected alloys were successfully used in a laboratory-scale compressor, and the compression capacity was analyzed to estimate the usable capacity of the materials. The results of this study can guide the design and evaluation of multistage MHHCs.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Hui Luo, Yunshu Yang, Liwen Lu, Guangxu Li, Xinhua Wang, Xiantun Huang, Xiaoma Tao, Cunke Huang, Zhiqiang Lan, Wenzheng Zhou, Jin Guo, Haizhen Liu
Summary: In this study, a two-dimensional Ti3CN MXene was synthesized and added to the Li-Mg-B-H composite, resulting in a reduction in the dehydrogenation temperature and induction period of the composite. The reversible capacity and capacity retention ratio of the composite were maintained at high levels. Micro-structure studies revealed the transformation of Ti3CN into highly-dispersed nano-TiB2, which acted as an active catalyst to improve the kinetics and reversibility of the composite. This research provides insights into the role of MXene in tailoring the hydrogen storage properties of metal borohydride-based composites.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Ting-Zhi Si, Xue-Yang Zhang, Jing-Jing Feng, Xiao-Li Ding, Yong-Tao Li
Summary: Comparative study on ball-milled MgH2 with varied Ni particle sizes showed that Mg + nano-Ni (5 at%) composites significantly decreased the onset desorption temperature and greatly enhanced absorption kinetics. This enhancement is attributed to the superior catalytic effect of Ni, which depends on its particle size and close contact with MgH2.
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, Multidisciplinary
Ambigapathy Suvitha, Natarajan Sathiyamoorthy Venkataramanan, Ryoji Sahara
Summary: The structure, stability, and intermolecular interactions in SO3-(H2O)n (n = 1-7) clusters were investigated using density functional and wave functional methods. The addition of water molecules can increase the existing water cluster network, and the number of water molecules determines the sequential hydration process. Molecular electrostatic potentials and quantum theory of atoms in molecules further reveal the interactions between SO3 and water molecules.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji Sahara, Yoshiyuki Kawazoe
Summary: In this study, the formation of complexes between gemcitabine drug and host cucurbit[n]urils (Q[n]) was investigated using density functional theory (DFT). The most stable configuration was found to be a fully encapsulated complex. Thermodynamic parameters showed that the encapsulation process is spontaneous and driven by enthalpy. Molecular orbital analysis indicated that the encapsulation occurs through physical adsorption. Non-covalent interactions, including hydrogen bonding and C···F interactions, were responsible for stabilizing the complexes. The presence of steric repulsion and weak van der Waals interactions was observed.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Minh-Tam Thi Nguyen, Nghia Le, Hai Truong Nguyen, Tram Diem Vu Luong, Van Kieu Thuy Nguyen, Yoshiyuki Kawazoe, Phuong Hoang Tran, Nguyen-Nguyen Pham-Tran
Summary: In this paper, a method for Friedel-Crafts acylation using metal triflate in deep eutectic solvents is developed. Different metal triflates were tested and showed excellent yields of corresponding ketone products. Density functional theory calculation revealed the metal effects on the formation of active intermediate acylium triflate and the acidic condition. The metal triflate in the deep eutectic solvent can be recovered and reused with minimal loss in catalytic activity.
Article
Metallurgy & Metallurgical Engineering
Kaoru Ohno, Riichi Kuwahara, Ryoji Sahara, Thi Nu Pham, Swastibrata Bhattacharyya, Yoshiyuki Kawazoe, Keisuke Fujisaki
Summary: The coarse-grained phase morphologies of the iron-rich region of FeSi alloys at 1,050 K were investigated using first-principles phase field and special quasirandom structure methods, without relying on any experimental or empirical information. The results show that a solid-solution-like homogeneous phase is most stable for Si concentrations less than 25 at%, with the appearance of a random pattern consisting of B2 Fe-4-xSix and D0(3) Fe3Si phases at around 12.5 at% Si at lower temperatures. It is conjectured that this random pattern is the origin of the zero magnetostriction and low magnetic anisotropy observed at 6.5 wt% Si. On the other hand, for Si concentrations slightly larger than 25 at%, FeSi alloys prefer two-phase coexistence of the D0(3) Fe3Si phase and the B2 FeSi phase. These findings are in good agreement with available experimental evidence.
ISIJ INTERNATIONAL
(2023)
Article
Physics, Multidisciplinary
V. R. Belosludov, K. V. Gets, R. K. Zhdanov, Yu. Yu. Bozhko, Y. Kawazoe
Summary: The isotopic effect of substituting superheavy water molecules for normal water molecules in ice (I-h) was investigated using the lattice dynamics method. The results showed that significant changes in the vibrational state density occurred only in the libration range when 12.5%, 50%, and 100% of water molecules were substituted. The temperature dependence of superheavy ice density was calculated, and a maximum density near 60 K was predicted. A linear relationship between the melting point of (T2O + H2O)-ice I-h and the T2O molecule concentration was observed.
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2023)
Article
Chemistry, Physical
Pratiksha P. Gawas, Arbacheena Bora, Rence P. Reji, Buthanapalli Ramakrishna, Praveen B. Managutti, Christian R. Goeb, Sharmarke Mohamed, Yoshiyuki Kawazoe, Surya Velappa Jayaraman, Yuvaraj Sivalingam, Venkatramaiah Nutalapati
Summary: Tuning the pi-conjugation and varying the functional units can enhance the response behavior towards VOCs. Five novel D-A molecular ensembles were developed by substituting C5 on 2-thiohydantoin with different electron-donating groups. The structure-property relationships were investigated through various analytical techniques. The results showed that electron-donating substituents can improve sensing performance by increasing electron density, while steric hindrance can modulate the performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Dongyuan Ni, Xiaoyin Li, Wei Sun, Akira Yoshikawa, Yoshiyuki Kawazoe, Qian Wang
Summary: Using first-principles calculations, we have designed a stable 3D all-sp2 carbon allotrope called oC32, which consists of dehydrogenized helical polyethylenes and dehydrogenized ethylenes. The absence of spin-orbit coupling leads to the existence of a Weyl-like loop in oC32, protected by time-reversal, spatial inversion, and mirror reflection symmetries. By breaking the spatial symmetries of oC32, topological phase transitions occur from the Weyl-like loop state to Weyl-like point states, which can be attributed to 2D sheets embedded in oC32. Carbon materials exhibit rich topological states and phase transitions due to their flexible bonding and negligible spin-orbit interaction.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Applied
Tung Thanh Ngo, Uyen Tu Thi Doan, Quyen Truc Thi Vo, Truong Lam Huynh, Nam Hoang Vu, Hanh Kieu Thi Ta, Le Thi Mai Hoa, Yoshiyuki Kawazoe, Phuong Tuyet Nguyen, Ngoc Kim Pham
Summary: In this study, a thin film of methylammonium lead iodide (MAPbI(3)) was used as a switching layer in metal/MAPbI(3)/FTO devices, with Ag and Cr used as active and inert top electrodes, respectively. The Ag/MAPbI(3)/FTO structure displayed digital bipolar resistive switching (RS) behavior, while the Cr/MAPbI(3)/FTO device displayed analog RS behavior. Density functional theory simulations indicated that the different behaviors may be due to the interaction between the iodine vacancy defect and the metal contact properties. The findings suggest that organic-inorganic hybrid perovskite has potential for data storage.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Rence Painappallil Reji, Sarath Kumar Chedharla Balaji, Yuvaraj Sivalingam, Yoshiyuki Kawazoe, Surya Velappa Jayaraman
Summary: This study investigates the sensing capability of Sc2CO2 MXene nanosheets for volatile organic compounds (VOCs) in exhaled breath, which could potentially serve as biomarkers for physiological disorders. The results show that Sc2CO2 has a higher interaction with 2-propanol, ethanol, and acetonitrile. The chemiresistive sensor behavior reveals that Sc2CO2 is highly sensitive to acetonitrile, while the change in work function of Sc2CO2 nanosheets indicates sensitivity to toluene and isoprene. This research suggests that Sc2CO2 MXene nanosheets can be used as dual-mode sensors for the detection of VOC biomarkers in exhaled breath.
ACS APPLIED NANO MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Guru Prasad Kuppuswamy, Mallikarjuna Swamy Shabanur Matada, Gobinath Marappan, Mohammed Yusuf Mulla, Surya Velappa Jayaraman, Corrado Di Natale, Yuvaraj Sivalingam
Summary: This study focuses on the development of a nickel-metal organic framework (Ni-MOF) with sheetlike morphology on a carbon paper (CP) electrode for the noninvasive detection of glucose. The Ni-MOF/CP electrode serves as an extended gate for the measurement of glucose concentrations ranging from 20 μM to 1.47 mM. The sensor demonstrates good sensitivity, selectivity, and sensitivity preservation in human saliva, making it a potential alternative device for the noninvasive diagnosis of diabetes mellitus.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Phuong Ngoc Nguyen, Trang Thanh Tran, Quynh Anh Thi Nguyen, Yoshiyuki Kawazoe, S. V. Prabhakar Vattikuti, Long V. Le, Viet Quoc Bui, Tuan Manh Nguyen, Nam Nguyen Dang
Summary: Visible-light-driven photocatalytic CO2 reduction is a promising approach for mitigating global warming and addressing the energy crisis. A Z-scheme photocatalyst composed of a Re(i) complex and a polymeric semiconductor (g-C3N4) effectively converts CO2 to CO under low-intensity visible light. The improved efficiency is attributed to electronic interaction between Re(i) and g-C3N4 and the enhanced electron injection from g-C3N4 to the Re(i) complex. Density Functional Theory (DFT) investigation reveals that the substrate-supported Re complex (Re(bpy-COOH)/g-C3N4) exhibits lower energy barriers for key CO2 reduction reactions compared to pure g-C3N4, leading to enhanced CO2RR activity. The findings provide valuable insights into CO2 reduction under different irradiation conditions.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Thong Nguyen-Minh Le, Thu Bao Nguyen Le, Phat Tan Nguyen, Trang Thuy Nguyen, Quang Ngoc Tran, Toan The Nguyen, Yoshiyuki Kawazoe, Thang Bach Phan, Duc Manh Nguyen
Summary: Direct oxidation of methane over oxo-doped ZIF-204, a bio-mimetic metal-organic framework, is investigated using first-principles calculations. The modified ZIF-204 with doped oxo species is found to be a promising catalyst for methane oxidation, as it exhibits weak binding and efficient adsorption energy. The presence of the oxo group enables the reactions to occur via both a concerted direct oxo insertion mechanism and a hydrogen-atom abstraction radical rebound mechanism.
Article
Materials Science, Multidisciplinary
Rahul S. Ghuge, Manish D. Shinde, V. Hajeesh Kumar, Sudhir S. Arbuj, Velappa Jayaraman Surya, Sunit B. Rane, Corrado Di Natale, Yuvaraj Sivalingam
Summary: This study systematically investigates the humidity sensing properties of solvothermally synthesized MnFe2O4 (MFO) nanospheres on interconnected comb-like silver electrodes. The MFO sensor shows negative humidity sensing characteristics, with the resistance decreasing as relative humidity (RH) increases. The sensor exhibits a wide detection range, low hysteresis, high sensitivity, and excellent detection resolution. The influence of different humidity conditions on the surface potential of the sensor is studied using a scanning Kelvin probe (SKP) system. The sensor is successfully integrated and tested in real-time samples, such as baby diapers and finger humidity for contactless switches.
MATERIALS ADVANCES
(2023)
Article
Multidisciplinary Sciences
Hieu T. Hoang, Dai Cao Truong, Nguyen Huynh Tuan Anh, Yoshiyuki Kawazoe, Do Duc Cuong, Bach Thang Phan
Summary: First-principles electronic structure and Boltzmann transport calculations were used to study the electronic and thermoelectric properties of Ga-doped ZnO (GZO). GZO showed similar behavior with pristine ZnO, except for the position of Fermi level which was affected by the additional electron. It is suggested that controlling the Ga concentration can optimize the power factor of GZO.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2023)
