Article
Chemistry, Physical
Wenli Zhou, Siyu Jin, Wei Dai, Jonathan T. Lyon, Cheng Lu
Summary: This study explored the formation process and structural evolution of NbHn clusters, finding NbH13 to be the most stable cluster with high hydrogen storage density and suitable adsorption energy. These results suggest promising applications as a hydrogen storage material and provide fundamental information for further design of metal hydrogen storage materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Diwen Liu, Huan Peng, Huihui Zeng, Rongjian Sa
Summary: This study compares the stability, mechanical, electronic, and optical properties of different nitride and phosphide semiconductors. The results show that certain barium-based phosphide compounds have stable structures and exhibit suitable band gaps and strong optical absorption. Among them, gamma-Ba(Zn0.5Cd0.5)2P2 is a stable, non-toxic, and ductile material with excellent optoelectronic properties.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Chemistry, Physical
Noussiaba Adala, Basma Marzougui, Youssef Ben Smida, Riadh Marzouki, Mounir Ferhi, Damian C. Onwudiwe, Ahmed Hichem Hamzaoui
Summary: This study reports the synthesis and characterization of PrAsO4 polycrystals. The crystal structure was determined using the Rietveld method and validated using the bond valence sum and charge distribution methods. The compound was found to be a direct band gap semiconductor material with good thermal stability and photoluminescent properties. However, it exhibited poor ionic conductivity and dielectric properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Engineering, Chemical
Xiaoli Chen, Ruyu Li, Guangxu Zhang, Ying Sun, Qisu Hao, Tiegen Guo, Yinghua Shen, Yizheng Fu, Sheng Dai
Summary: Blending NPBI with SI can improve the dimensional stability of AEBMs, but the mechanism of its effect on OH- transport is unclear. Molecular dynamics simulation revealed that increasing NPBI content facilitated OH- transport by increasing free water content, but decreased distance between NSQAs and increased OH- correlation hindered OH- transport. AEBMs with 20 wt % NPBI content and 50% NPBI deprotonation degree achieved a balance between OH- transport and dimensional stability.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Saju Joseph, Simil Thomas, Jainy Mohan, Anusha Saji Kumar, Sruthi Thulaseedharan Jayasree, Sabu Thomas, Nandakumar Kalarikkal
Summary: Nano-heterostructures consisting of MoS2 clusters with silver and gold nanoparticles can tune the electronic band gap for applications in flexible nanoelectronics and nanophotonics. The adsorption of H-2 molecules on these heterostructures was also investigated, showing desirable binding energies. Theoretical results provide inspiration for engineering optoelectronic applications in nanostructured MoS2-based heterostructures.
Article
Engineering, Electrical & Electronic
Gao-Min Wang, Yong-Fang Jia, Bin Tang, Feng Yang, Mi Zhong, Qi-Jun Liu
Summary: In this study, the structural, excitonic, and electronic properties of Nb2O5 with five different crystal structures were investigated using first-principles density functional theory. It was found that the exciton binding energy is closely related to the crystal structure and is influenced by the electron-hole Coulomb interaction and dielectric shielding ability. The position of atoms, the shape of energy bands, and the strength of bonds were identified as factors contributing to the differences in exciton binding energy.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Spectroscopy
Yanpeng Zhang, Yousuo Zhang, Jucai Yang, Caixia Dong, Xiaojun Li
Summary: The structural evolution, chemical stability, electronic and vibrational properties of TiSnn0/-/2- (n = 4-17) clusters were investigated using density functional theory calculations and the ABCluster search technique. It was found that the growth patterns of these clusters follow three absorbed stages and the TiSn16 cluster exhibits high thermodynamic stability and preferable photochemical reactivity. This study provides insights into the characteristics of nanoalloy clusters as building units.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Physics, Multidisciplinary
J. L. Cuevas F, M. Courel Piedrahita, E. Feddi, V. M. Renteria T, M. L. Ojeda M, C. Velasquez O, D. J. Mowbray, M. Ojeda M
Summary: Zirconia nanowires, with properties such as high melting temperature and biocompatibility, show potential application in the optoelectronic field. Density functional theory calculations reveal that nanowires larger than 8.78 angstrom have a direct band gap and exhibit chemical stability.
Article
Chemistry, Multidisciplinary
Lei Chen, Quanmin Xie, Yongsheng Jia, Yingkang Yao
Summary: In this study, the potential structures of Si-containing transition-metal nitrides Ti0.5Si0.5N, Zr0.5Si0.5N and Hf0.5Si0.5N under different pressures were explored. A hexagonal phase with P6(3)/mmc symmetry was discovered and found to be stable under ambient conditions. The structural, mechanical and electronic properties of this hexagonal phase were compared with the conventional B1 structure, revealing significantly improved mechanical properties for Ti0.5Si0.5N within the hexagonal phase.
Article
Materials Science, Multidisciplinary
Muhammad Saeed, Malak Azmat Ali, Shah Murad, Rehan Ullah, Thamraa Alshahrani, A. Laref, G. Murtaza
Summary: This article investigates the variations of structural, electronic, thermal, and optical properties of halide perovskite CsYbBr3 under increasing pressure using density functional theory. The study shows significant changes in the lattice, electronic, and optical properties with pressure, indicating the suitability of CsYbBr3 for pressure-tunable opto-electronic devices.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Sarah Wieghold, Yanqi Luo, Alexander S. Bieber, Jens Lackner, Nozomi Shirato, Zachary A. VanOrman, Daniel Rosenmann, Karin Nienhaus, Barry Lai, Gerd Ulrich Nienhaus, Volker Rose, Lea Nienhaus
Summary: Doping metal ions into halide perovskite materials is a promising approach to enhance film stability and improve solar cell performance. Investigation into the incorporation of catalytically active transition metals Pt and Pd shows that doping can suppress phase segregation in the perovskite layer. This suggests the potential to obtain catalytically active halide perovskite films where the perovskite serves as a host matrix.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Xiaoqing Liang, Xiaojie Li, Nan Gao, Xue Wu, Zhi Zhao, Ruili Shi, Yan Su, Jijun Zhao
Summary: In this study, a comprehensive genetic algorithm combined with density functional theory (CGA-DFT) was used to investigate the structural and electronic properties of monoanionic Ru2Gen- (n = 3-20) clusters. The results reveal that the geometric growth patterns of the ground state Ru2Gen- clusters vary with cluster size, and the presence of an extra electron affects the geometric structures. Based on the obtained ground state structures, it is found that Ru2Ge10-, Ru2Ge12-, and Ru2Ge14- clusters exhibit relatively higher structural and chemical stability, with Ru2Ge14- showing the most prominent stability.
INORGANICA CHIMICA ACTA
(2022)
Article
Physics, Condensed Matter
Kai-Wen Yin, Dong Die, Ji-Xian Yang
Summary: The ground-state structures, electronic properties, and spectra of Ticn clusters have been studied using density functional theory (DFT) and CALYPSO structure prediction. The results show that the pentagonal bipyramid plays an important role in cluster growth, and cationic and anionic clusters exhibit higher thermal stability compared to neutral clusters. The pentagonal bipyramid and icosahedron clusters are relatively stable, and the chemical activity of titanium clusters decreases with increasing cluster size. Optical absorption and infrared and Raman spectra are useful for structural identification, and the ground states of Ti?n clusters have been determined by comparing experimental and theoretical photoelectron spectra.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Na Ye, Zhao Jiang, Tao Fang
Summary: The Pd/TaNeC catalyst shows high activity, durability, and CO tolerance in alkaline media, mainly achieved by the generation of Pd-TaNO bond and enhancement of OHad adsorption. The reaction pathway and rate-determining step are altered compared to traditional Pd (111).
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Biochemistry & Molecular Biology
Ying Meng, Qiman Liu
Summary: Recently, we explored the electronic nature of tubular Au-26 based on spherical aromaticity. The unique structure of Au-26 makes it an ideal catalyst model for studying the adsorption properties of Au nanotubes. However, no connection between the structure and reactivity of Au-26 has been reported. In this study, three different molecules were used to investigate the fundamental adsorption behaviors on the surface of Au-26.
Article
Nanoscience & Nanotechnology
Zhi-Guo Wang, Jia-Cheng Lv, Zi-Li Zheng, Ji-Guang Du, Kun Dai, Jun Lei, Ling Xu, Jia-Zhuang Xu, Zhong-Ming Li
Summary: The maltose-assisted mechanochemical exfoliation was used to prepare maltose-g-graphene, followed by the fabrication of bilayer composite films with remarkable thermal conductivity and strong anisotropic ratio. Compared to commercial thermal pads, these composite films exhibited better cooling effects on CPUs.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Jiguang Du, Gang Jiang
Summary: The Ca2B8 cluster is predicted to be a stable symmetrical 3-dimension complex with aromaticity, showing potential as a hydrogen storage material with high adsorption energy and gravimetric density. The charge analysis and molecular orbital studies reveal the mechanism of formation and release of the adsorbed H2 molecules on Ca2B8.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Wenjie Zhu, Jiguang Du, Gang Jiang
Summary: In this study, nanoporous Mg and Mg17Al12 were constructed with spherical and cylindrical pores of varying porosity. The elastic constants and moduli of the materials decrease with increasing porosity, with minimal impact from pore shape. Uniaxial tensile simulations showed that nanoporous Mg17Al12 exhibited brittleness and higher tensile strengths compared to Mg, with cylindrical pores structures demonstrating higher strengths than spherical pores structures at the same porosity. Vacancies were observed in all structures during the uniaxial tensile process, with fractures mainly occurring in nanoporous Mg17Al12.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Jiguang Du, Jun Chen, Gang Jiang
Summary: The study reveals that PtTe monolayer shows moderate binding strength with Li polysulfide clusters, making it a promising candidate for anchoring Li-S batteries. Its metallic feature preserves high electrical conductivity, and the diffusion and decomposition barriers on PtTe sheet are comparable to other 2D materials.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Feng Gao, Yuhua Wei, Jiguang Du, Gang Jiang
Summary: The development of efficient, stable and economical electrocatalysts is important for water electrolysis, fuel cells and metal air cells. Bifunctional or multifunctional catalysts have better performance and lower cost compared to monofunctional catalysts, which is currently a focus in electrocatalyst development. This study systematically evaluates the catalytic properties of single-atom catalysts supported by two-dimensional materials for the oxygen evolution reaction and oxygen reduction reaction. The results show that certain catalysts exhibit potential bifunctionality.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
Meiqi Wei, Xilong Dou, Liang Zhao, Jiguang Du, Gang Jiang
Summary: In this study, the adsorption behaviors of ambient gas molecules on the surface of single-layer penta-BCN were investigated using first principles calculations. The results indicate that penta-BCN exhibits moderate affinity for CO, H2S, NH3, and NO, and the adsorption of these gases leads to significant changes in the band gaps.
SENSORS AND ACTUATORS A-PHYSICAL
(2022)
Article
Materials Science, Multidisciplinary
Meiqi Wei, Linsen Zhou, Kela Xiao, Xilong Dou, Jiangfeng Song, Gang Jiang, Jiguang Du
Summary: The electronic structures of penta-BCN monolayers were investigated under point-defects, strains, and heteroatom substitution using first principle calculations. It was found that biaxial strains and point defects can alter the band gap of penta-BCN, while heteroatom substitution leads to a significant decrease in band gap. These findings expand the potential applications of penta-BCN in the fields of optoelectronics and photovoltaics.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Engineering, Multidisciplinary
Zhi-Guo Wang, Yi-Fei Jin, Rui Hong, Jiguang Du, Kun Dai, Guo-Qiang Zhang, Jiefeng Gao, Ling Xu, Jia-Zhuang Xu, Zhong-Ming Li
Summary: Dual-function thermal management materials were prepared by constructing bilateral conductive networks, achieving effective heat dissipation and rapid heat generation simultaneously. The fabricated films exhibited excellent thermal conductivity and flexibility.
COMPOSITES PART B-ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Fengyun Ding, Linsen Zhou, Liang Zhao, Xilong Dou, Kela Xiao, Jiangfeng Song, Jiguang Du, Gang Jiang
Summary: This research systematically studied the stability, migration, and clustering of helium in nickel-based alloys with the addition of Cr/Mo/W elements using density functional theory. The study found that Cr and Mo/W elements influence the occupying priority and migration barrier of interstitial helium in the nickel lattice. The diffusion coefficient of interstitial helium in the alloys decreases with higher temperatures and Cr/Mo/W concentrations, and the formation energy of helium clusters is weakened by the presence of Cr/Mo/W, inhibiting their growth.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Xianqiong Li, Xingyu Xie, Mingyang Shi, Gang Jiang, Jiguang Du
Summary: Based on the Coulomb hybrid density functional with spin-orbit coupling (SOC) effect and generalized gradient approximation (GGA) + U method, this study investigates the structural, magnetic, and electronic properties of PuAlO3. The magnetic moment (mu(s)) values are highest with the GGA + U method, lowest with the GGA + U + SOC method, and intermediate with the GGA method. The phonon curves of the two phases with ferromagnetic (FM) and antiferromagnetic (AFM) states are almost identical. Pu atoms primarily contribute to the low-frequency phonon branches, while lighter O atoms are responsible for the high-frequency phonon modes and Al atoms are concentrated in the middle part of the compound. The volume modulus B of the V-R-H scheme agrees with the Birch-Murnaghan equation of state fitting results for mechanical properties. Additionally, the bulk modulus is anisotropic, while the remaining parameters are isotropic. According to electronic calculations, FM exhibits a wider bandgap than AFM, and the main contributors in the state density diagram are Pu and O atoms. Bader charge calculations reveal that charge transfers from Pu and Al atoms to O atoms.
Article
Chemistry, Physical
Xingyu Xie, Jiguang Du, Gang Jiang
Summary: The structures, vibrational spectra, stability, and chemical bonds of AnOSF2 (An=Th-Pu) molecules were studied. Four IR bands were identified for An-O, An-S, symmetric and antisymmetric F-An-F stretchings. The reaction was found to be exothermic based on the Gibbs free energy obtained at DLPNO-CCSD (T) level. IQA analyses showed significant quantum exchange-correlation contributions, especially for U-S, Np-S, and Pu-S interactions. The U-S and U-O interactions exhibited higher delocalization characters compared to U-F.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Inorganic & Nuclear
Jiguang Du, Gang Jiang, Deliang Chen
Summary: This study determined the lowest lying structures of ThC13+ and UC13+ cluster cations and found that the 13-coordinate planar ring configuration was the most stable. The study also investigated the covalency of the C-An bonds in these clusters.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Applied
Mingyang Shi, Gang Jiang, Xiujuan Cheng, Xuying Zhou, Jiguang Du
Summary: The adsorption behaviors of fission gases in actinide organic framework structures (An-MOFs) were investigated using density functional theory and ab initio molecular dynamics calculations. Th-MOF showed stronger adsorption capacity for fission gases than U-MOF, primarily governed by electrostatic attraction interaction.
MICROPOROUS AND MESOPOROUS MATERIALS
(2024)
Article
Chemistry, Physical
Xingyu Xie, Mingyang Shi, Xuying Zhou, Xianqiong Li, Gang Jiang, Jiguang Du
Summary: In this study, the researchers used density functional theory to investigate the microscopic adsorption and diffusion mechanisms of actinyl ions on a gibbsite surface. The results showed that the stability of adsorption is influenced by the cooperation of An-Os bonds and hydrogen bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Jiguang Du, Gang Jiang
Summary: This study investigated the adsorption behaviors of actinyl ions on C-60(OH)(24) fullerenol using all-electron density functional theory calculations, and revealed that the outer-sphere bonding mode is more stable and efficient in adsorption. Various electron density topological analyses were used to understand the bonding nature between actinyl ions and fullerenol, and the high stability of the adsorption complexes was attributed to the moderate bond strength with partial covalent nature.
DALTON TRANSACTIONS
(2022)
