Article
Chemistry, Multidisciplinary
Takuma Misawa, Tomoaki Ishikawa, Satoshi Takeya, Saman Alavi, Ryo Ohmura
Summary: CO2 separation from H2 + CO2 gas mixture is essential for stable supply of blue hydrogen, and hydrate-based CO2 separation is a superior technology in terms of environmental and economic aspects. The study showed successful CO2 separation in the H2 + CO2 + CP + H2O system at 284 K, but with an increase in energy costs due to hydrogen loss.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Satoshi Takeya, Akihiro Hachikubo
Summary: Research and development of control technology for N2O greenhouse gas is crucial for sustainable development. The crystallographic structure of N2O hydrate was obtained using powder X-ray diffraction data, showing similar features to CO2 hydrate. The distribution of N2O molecules in different water cages was explored, with an increase in cage occupancy observed with higher formation pressure. The composition and dissociation kinetics of N2O hydrate were discussed in relation to gas storage.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Ki Hun Park, Dong Hyun Kim, Minjun Cha
Summary: The study revealed the formation of structure II hydrate in the binary (cyclopentanemethanol + CH4) hydrate, with the inclusion of cyclopentanemethanol and CH4. Rietveld analysis confirmed the formation of a cubic Fd3m hydrate and possible host-guest interactions. The thermodynamic stability of the binary (cyclopentanemethanol + CH4) hydrate was found to be higher compared to pure methane hydrate.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Engineering, Environmental
Ki Hun Park, Dong Hyun Kim, Minjun Cha
Summary: A new structure II (sII) hydrate former, cyclobutanemethanol (CBM), was discovered for potential gas storage applications. The binary (CBM + CH4) hydrate showed higher thermodynamic stability and superior CH4 storage capacity compared to other hydrates, indicating potential for gas storage applications.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Shengli Liu, Wenxiu Zhang, Huanhua Wu, Jiaheng Wang, Yongqi Yuan, Sikai Wang, Jinxiang Liu
Summary: Clathrate hydrate is a promising candidate for hydrogen storage, and the addition of natural gas can reduce the formation pressure and improve energy density. Through calculations and simulations, we estimated the hydrogen storage capacity of H2-CH4 binary hydrate and studied its thermodynamical and mechanical stability. The binary hydrate can maintain its structure under moderate temperature and pressure, and exhibits a self-preservation effect at -270 K, making it suitable for hydrogen storage and transport. These findings enhance our understanding of mixed hydrate as a viable hydrogen storage technology for achieving a sustainable hydrogen economy.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Raquel Yanes-Rodriguez, Adriana Cabrera-Ramirez, Rita Prosmiti
Summary: In this study, the stability and interactions of specific clathrate hydrates are investigated by first-principles computations. The results show that both He@sI and He@sII clathrate hydrates are stable under the given conditions, with He@sII being the most energetically favorable.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Satoshi Takeya, Hiroshi Fujihisa, Saman Alavi, Ryo Ohmura
Summary: We report a thermally induced phase transition of cubic structure II hydrates of tetrahydropyran (THP) and CO2 below about 140 K. The phase transition was characterized by powder X-ray diffraction measurements at variable temperatures. A dynamical ordering of the CO2 guests in small pentagonal dodecahedral 512 host water cages, not previously observed in the simple CO2 hydrate, occurs simultaneously with the symmetry lowering transition from a cubic structure II to a tetragonal unit cell.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Ki Hun Park, Dong Hyun Kim, Minjun Cha
Summary: In this study, the phase equilibria, conformation, crystal structures, and host-guest interactions of binary cyclopropylamine+methane and cyclopentylamine+methane hydrates were investigated. The results provided an improved understanding of the unique nature of host-guest inclusion phenomena.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Akinori Hoshikawa
Summary: Neutron diffraction measurements revealed a significant structural change in deuterated ethane hydrate below 30K, resulting in a new hexagonal crystal structure with ordered ethane molecules.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Energy & Fuels
Hao Chen, Ke-Feng Yan, Zhao-Yang Chen, Xiao-Sen Li, Yu Zhang, Chun-Gang Xu
Summary: This study systematically investigated the characteristics of host-guest interactions in gas hydrates using quantum mechanics calculations. It highlighted the significant impact of electrostatic interactions on stability, with molecules with higher maximum ESP values showing higher stabilization. The findings suggest that van der Waals volumes/surface areas and V-s,V-max values of guest molecules are key factors for gas hydrate stability.
Article
Energy & Fuels
Joonseop Lee, Gyeol Ko, Junghoon Mok, Yongwon Seo
Summary: The study investigated the complex phase behaviors and structural coexistence of NGHs containing LMGSs, revealing the coexistence of sII and sH hydrates in CH4 + C2H6 + LMGS + water mixtures through NMR and PXRD analysis. The findings provide insights into the formation and dissociation processes of these hydrates, with sII being the final structure at equilibrium dissociation points.
Article
Chemistry, Physical
Tianlun Allan Huang, Marios Zacharias, D. Kirk Lewis, Feliciano Giustino, Sahar Sharifzadeh
Summary: Exciton-phonon interactions in monolayer germanium selenide lead to the renormalization of the optical gap, with the strongest coupling to optical phonons at around 100 cm(-1). The interaction between excitons and phonons is similar in monolayer and bulk GeSe. Overall, the combination of many-body perturbation theory and special displacements offers a new approach to study electron-phonon couplings and band gap renormalization in excitonic spectra.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Satoshi Takeya, Sanehiro Muromachi, Akio Yoneyama, Keiichi Hirano, Kazuyuki Hyodo, John A. Ripmeester
Summary: Methane hydrate in the superheated state can be stored for a long time, and by coating it with other hydrates, the need for a defect-free interface between different hydrates can be eliminated. This study found that liquid cyclopentane can keep gas hydrate crystals intact and convert the outer layer of methane hydrate into cyclopentane hydrate.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Riku Matsuura, Saman Alavi, Ryo Ohmura
Summary: This study presents visual observations of the formation and growth of structure-H hydrate formed with methane and 1-methylpiperidine (MPD). The crystal growth dynamics were categorized into two types depending on the subcooling temperature, showing changes in crystal shape and size with different subcooling conditions. The implications of crystal morphology on suitable conditions for industrial utilization of this hydrate for gas capture applications are discussed.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Physical
Md Shafiqul Islam, Shuo Wang, Alex T. Hall, Yifei Mo
Summary: Researchers used first-principles computational methods to study a wide range of ternary oxide materials in order to identify new proton conductor materials with high conductivity and stability. The results revealed the influence of cation species and mole fraction on water stability and hydrogen insertion capability, and identified several oxide materials with good water stability and fast proton diffusion.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Shuyi Lin, Yu Guo, Meiling Xu, Jijun Zhao, Yiwei Liang, Xuanhao Yuan, Yiming Zhang, Feilong Wang, Jian Hao, Yinwei Li
Summary: Three thermodynamically stable B-rich 2D B-N compounds, particularly B2N, were predicted with ultraflat surface, direct band gap, and high carrier mobility, making them promising for advanced field-effect transistors.
Article
Chemistry, Multidisciplinary
Shi-Qi Li, Xiangjun Liu, Xujun Wang, Hongsheng Liu, Gang Zhang, Jijun Zhao, Junfeng Gao
Summary: Edge termination is crucial for determining the properties of 2D materials. Ab initio simulations reveal a lowest-energy U-edge [ZZ(U)] reconstruction in bilayer phosphorene, reducing edge energy significantly and potentially dominating. Although ZZ(U) changes the topology of phosphorene nanoribbons, it is difficult to be identified through microscopy images. This edge reconstruction also enhances the thermal conductivity of PNR significantly compared with pristine and Klein edges.
Article
Chemistry, Physical
Yuan Chang, Panlong Zhai, Jungang Hou, Jijun Zhao, Junfeng Gao
Summary: The research shows that Se vacancies in PtSe2 can significantly enhance the efficiency of the hydrogen evolution reaction and also exhibit good catalytic properties for the oxygen evolution reaction. Defective PtSe2 produced via a chemical vapor deposition process is more efficient than Pt foils, indicating its potential for widespread applications.
ADVANCED ENERGY MATERIALS
(2022)
Article
Physics, Multidisciplinary
Xiaoqing Liang, Nan Gao, Zhi Zhao, Ruili Shi, Jijun Zhao
Summary: In this study, dual ruthenium atom-doped germanium clusters (Ru2Gen) were investigated using a comprehensive genetic algorithm and density functional theory (DFT) calculation. It was found that small clusters tend to adopt an exohedral structure with a Ru dimer as the core surrounded by Ge atoms. As cluster size increases, half-encapsulated structures start to form, and clusters with 12 to 15 atoms exhibit a geometry based on a regular pentagonal prism with additional Ge atoms. Certain clusters were found to have high structural and chemical stability, and possess a magnetic moment, which is different from the reported non-magnetism of monatomic doping.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Multidisciplinary
Ying Zhao, Qinxi Liu, Jianpei Xing, Xue Jiang, Jijun Zhao
Summary: The concept of planar hypercoordinate atoms, initially proposed in molecular systems, has now been expanded to 2D periodic systems. Through first-principles calculations, a stable FeSi2 monolayer with planar hexacoordinate Fe atoms has been predicted. This monolayer exhibits excellent thermal and kinetic stability, anisotropic mechanical properties, and room-temperature ferromagnetism.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Multidisciplinary
Qinxi Liu, Yanxia Wang, Ying Zhao, Yu Guo, Xue Jiang, Jijun Zhao
Summary: This paper proposes a family of 2D non-vdW Cr2TexSe3-x compounds, which have good oxidation resistance and air stability. These compounds exhibit obvious composition-dependent magnetic ordering.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yuanyuan Wang, Jiajun Zhao, Jianhua Ding, Jijun Zhao
Summary: In this study, the formation and evolution of irradiation-induced helium bubbles driven by external applied stress in single-crystalline tungsten were investigated using the phase-field method. The model was validated by comparing with reported numerical results, focusing on the intrinsic lattice distortion patterns of voids and bubbles. The study found a strong correlation between the size and density of bubbles and the loading level.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
Wei Pei, Pengju Wang, Si Zhou, Jijun Zhao
Summary: This study proposes a strategy for controllable hydrogen fuel storage and retrieval via light-switched CO2-to-HCOOH interconversion. Palladium sulfide nanocluster catalysts with multiple specific functionalities are found through an inverse design approach. The study provides insights into the structure-property relationships and key factors governing the trade-off among various criteria.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
Yan Han, Junfeng Gao, Yanhu Jiang, Xiaodan Wan, Jian-Guo Wan, Jijun Zhao
Summary: This study uses density functional theory calculations to investigate the structure and magnetism of a Mn trimer adsorbed on iridium-doped graphene. The results show that the Mn trimer prefers to locate on top of the Ir atom and forms a fully exposed high-symmetry configuration with large binding energy and hardness of rotation. The ferromagnetic ordering of the Mn trimer on iridium-doped graphene is enhanced five times compared to a free Mn trimer. This enhancement is attributed to the fixed long bond and the C (3v) symmetry of the Mn trimer constrained by the iridium-doped graphene.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xiaoben Zhang, Zhimin Li, Wei Pei, Gao Li, Wei Liu, Pengfei Du, Zhen Wang, Zhaoxian Qin, Haifeng Qi, Xiaoyan Liu, Si Zhou, Jijun Zhao, Bing Yang, Wenjie Shen
Summary: This study reveals the different effects of rutile and anatase phases on the reshaping and redispersion of Pt nanoparticles, achieving opposite catalytic activities by tuning their restructuring behaviors. This provides an effective route for designing catalysts with controlled catalytic structures and reactivities.
Article
Chemistry, Physical
Yan Zhu, Yinlu Gao, Xue Jiang, Jijun Zhao
Summary: In this theoretical study, the effect of vacancy defects on the magnetic properties of vanadium diselenide monolayers was examined. The results showed that the presence of Se vacancies led to weaker ferromagnetic coupling and a lower Curie temperature in VSe2.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Ying Zhao, Qinxi Liu, Xue Jiang, Jijun Zhao
Summary: This study proposes a two-dimensional material, VNI, with both ferromagnetism and ferroelasticity. The dynamic, mechanical, and thermal stabilities of VNI are confirmed through calculations and simulations. The VNI monolayer exhibits a sizable in-plane magnetic anisotropic energy and a moderate ferroelastic switching barrier, with the magnetic anisotropy axis being adjustable through reversible ferroelastic strain. These findings provide insights for the design of nonvolatile-memory devices.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Yang Xiao-Wei, She Jie, Zhou Si, Zhao Ji-Jun
Summary: The study investigated the excited states and fluorescence properties of boron nitride cage clusters and other fullerene-like clusters through calculations, revealing that these clusters can emit light in the visible range with emission colors including red, orange, blue, and violet. The fluorescence characteristics vary with cluster size and elemental composition changes, affecting the emission wavelength and energy gap of excited states.
ACTA PHYSICA SINICA
(2022)
Article
Materials Science, Multidisciplinary
Chaoyu Li, Shengru Han, Zhifeng Liu, Jijun Zhao
Summary: Using first-principles calculations, this study identifies two extreme states in a synthesized binary fulleride, a superatomic Dirac state and a flat band with extreme effective mass. The coexistence of these states in a semiconductor opens the possibility of constructing Dirac field-effect devices with ultrafast carrier transport.
Article
Chemistry, Multidisciplinary
Yanxia Wang, Qinxi Liu, Xue Jiang, Yi Wang, Jijun Zhao
Summary: In this study, 2D half-metallic antiferromagnets (HMAFs) with both 100% spin polarization and zero net magnetic moment were achieved by alloying Nb with Mn in a 2D inorganic material. The results demonstrate the possibility of designing more 2D HMAFs and advancing next-generation antiferromagnetic spintronic devices.
