Article
Engineering, Chemical
Jianxiong Kang, Yanni An, Jiwei Xue, Xiao Ma, Jiuzhou Li, Fanfan Chen, Sen Wang, He Wan, Chonghui Zhang, Xianzhong Bu
Summary: The electronic structure of the galena surface was investigated using first-principle calculation. The results showed that galena is a p-type semiconductor with a direct band gap. During the formation of galena, the 3p orbital of S and the 6p orbital of Pb played a primary role. Additionally, the surface properties of galena were influenced by the transfer of electrons from the 6p orbital of Pb to the 3p orbital of S.
Article
Chemistry, Physical
Yuji Masubuchi, Suzuka Miyazaki, Peng Song, Takafumi Yamamoto, Kosuke Nakano, Kenta Hongo, Ryo Maezono
Summary: The high-pressure behavior of tetragonal barium carbodiimide (BaNCN) was investigated using experimental measurements and theoretical calculations. The results showed that there was no phase transition or decomposition observed in BaNCN under a pressure of 6.0 GPa. The theoretical calculations revealed that the contraction of Ba-N bond length played a crucial role in the volume change, while the C-N bonds in the NCN2-anions remained robust against pressure changes.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Zhonghai Lin, Jiayi Lei, Pingjian Wang, Xiaoxiao Zhang, Ling Xu, Mingyu Chen, Yunxin Kang, Guangfen Wei
Summary: In this study, the structural, electronic, and optical properties of CsPbI3 perovskite with tetragonal symmetry and its Br-doped structures were investigated using first-principles calculations. The substitution of Br- ions for I- ions in the crystal cell led to a decrease in crystal volume and improved structural stability. The electronic structures showed that the crystals are direct-bandgap semiconductors, with the bandgap increasing as the Br content increases. The optical properties indicated that the absorption coefficients increased with higher Br content, suggesting potential applications in the optoelectronics industry.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Condensed Matter
Shina Li, Hao Quan, Xin Ju
Summary: The study reveals that I/4mmm-FeH5 exhibits good mechanical stability between 100 GPa and 300 GPa, with metallic properties and ionic bond formation under pressure. The elastic moduli show a monotonic increase with pressure.
SOLID STATE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Qingyang Fan, Chensi Li, Runling Yang, Xinhai Yu, Sining Yun
Summary: A new allotrope of superhard carbon, tP176 carbon, is proposed and investigated in this study. It is found to be dynamically, thermodynamically, and mechanically stable. With a bulk modulus of 242 GPa, a shear modulus of 192 GPa, and a hardness of 55 GPa, tP176 carbon shows potential as a superhard material. It is also a wide band gap semiconductor with a quasi-direct band gap of 2.892 eV.
Article
Chemistry, Physical
Gianfranco Ulian, Giovanni Valdre
Summary: This study provides a detailed characterization of the structural, vibrational, and electronic properties of 1M-phlogopite, specifically focusing on the influence of iron content. By using density functional theory simulations, it was found that the different phlogopite models agree well with experimental data and provide additional insights into atomic motions.
APPLIED CLAY SCIENCE
(2023)
Article
Computer Science, Artificial Intelligence
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A. L. Marques
Summary: This article presents a solution to the problems in density functional theory, namely the explicit dependency of the functionals on the particle number and the derivative discontinuity at integer particle numbers. They propose training a neural network as a universal functional that exhibits piece-wise linearity between integer particle numbers and reproduces the derivative discontinuity of the exchange-correlation energy.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Xiaohong Yang
Summary: The study investigates the properties of CuGaSe2 under different pressures using first-principles method. The results show good agreement with experimental and other calculation results at ambient pressure. It is found that the optical properties of CuGaSe2 undergo a blue shift with increasing pressure.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Meiyi Jiang, Kun Yang, Hongjing Yu, Li Yao
Summary: Through density functional theory calculations, the effects of different metal oxides adsorbed on the anatase TiO2 (101) surface were studied, indicating that a small amount of CuO increases the reactivity of the catalyst, but the overall catalytic effect is inferior to those with FeO or MnO. Catalysts containing FeO are more stable than those with only CuO or MnO, with higher FeO adsorption ratio leading to increased stability of the catalyst structure.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Chemistry, Physical
Jules Tshishimbi Muya, Kelling J. Donald, Arnout Ceulemans, Carol Parish
Summary: Chemical bonding and reactivity in the cubic molecules octahydridosilsesquioxane and its counterpart Ge8H8O12 were analyzed using ab initio quantum chemical methods and group theory. Both Si8H8O12 and Ge8H8O12 were found to be hard amphoteric molecules, with acidic cavities inside the cages and basic exteriors capable of forming stable complexes. Insertion of F- resulted in the most stable endohedral complexes, with calculated formation energies aligning with DFT reactivity descriptor analysis.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Construction & Building Technology
Li Zhang, Luyi Sun, Xuemao Guan, Songhui Liu
Summary: This work utilized first-principles calculations to analyze the crystal and electronic structures of monocalcium silicate polymorphs and reveal the intrinsic mechanisms causing differences in their carbonation reactivity. It was found that a-CS exhibited the highest carbonation reactivity, followed by Para-CS and fi-CS. The carbonation reaction depended on Ca-O bond breakage, with electrophilic attack associated with non-bridging oxygen atoms dominating the process. The crystal and electronic structure synergy enhanced a-CS's carbonation reactivity.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Multidisciplinary Sciences
Dolores Garcia-Toral, Raul Mendoza-Baez, Ernesto Chigo-Anota, Antonio Flores-Riveros, Victor M. Vazquez-Baez, Gregorio Hernandez Cocoletzi, Juan Francisco Rivas-Silva
Summary: Based on DFT calculations, the structural and electronic properties of BPNTs were analyzed in relation to chirality. The results showed that the diameter of BPNTs increased linearly with the chiral index n for both chiralities. The (3,3) BPNT was found to be the most stable structure with the largest global hardness value. The (5,0) BPNT exhibited strong electrophilic character and the highest conductivity due to a small |HOMO-LUMO| energy gap.
Article
Spectroscopy
Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li
Summary: The study on hydrated clusters Co(H2O)(n)(-) in gas phase using DFT coupled with stochastic kicking method reveals that the global minimum structure of Co(H2O)(n)(-) exhibits a low-symmetry pattern. The Co- ion tends to be located at the vertex site of the water molecular clusters to reduce repulsion with O atom. These results demonstrate that the formation of these low-lying isomers is determined by the delicate balance between ion-water and water-water interactions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Multidisciplinary
Duohui Huang, Lei Chen, Jia Zhang, Peifang Li, Qun Wei, Meiguang Zhang
Summary: A new tetragonal high-pressure phase of PtAs2 was discovered using swarm intelligence structure search technique. The structure transition involved the formation of three-dimensional As puckered networks and an increase in the coordination of Pt. The metallic feature of this new phase was demonstrated by electronic structure analyses.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Meihong Fan, Xiao Liang, Qiuju Li, Lili Cui, Xingquan He, Xiaoxin Zou
Summary: Heterogeneous catalysis plays a vital role in large-scale industrial production, especially in the field of energy utilization. This review focuses on the use of boron-containing materials as high-performance heterogeneous catalysts in energy-related reactions. It highlights the fundamental roles of boron components in constructing, regulating, and stabilizing active phases/sites, as well as their impact on the structural and electronic properties of host materials. The review categorizes boron-containing catalysts into six types and discusses their applications in various energy-related reactions. It also provides prospects for the future opportunities and challenges of boron-containing compounds in catalysis.
CHINESE CHEMICAL LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Caleb J. Bennett, Helen E. A. Brand, Alexander K. L. Yuen, Maria K. Nicholas, Brendan J. Kennedy
Summary: The temperature dependence of the crystal structure of Potassium Hexaiodoplatinate(IV) between 80 and 500 K is studied. Different crystal structures are observed at different temperatures, including monoclinic, tetragonal, and cubic structures. Accurate determination of the structures of K2PtI6 is important for further theoretical and practical research.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Zhuo Zeng, Jiangfu Zheng, Xiaoming Li, Changzheng Fan, Rongying Zeng, Wenqing Tang
Summary: An efficient method for phosphate removal from wastewater is urgently needed due to the environmental issue caused by excessive phosphorus. In this study, calcium aluminum layered double hydroxides (CaAl-LDHs) and six amino acid intercalated calcium aluminum layered double hydroxides (CaAl-amino acid-LDHs) were prepared and compared for their phosphate adsorption performance. L-Aspartic acid intercalated calcium aluminum layered double hydroxides (CaAl-Asp-LDHs) exhibited the highest phosphate adsorption capacity and faster removal rate compared to CaAl-LDHs. The phosphate adsorption mechanism on CaAl-Asp-LDHs involved electrostatic attraction, hydrogen bonds, complexation, and ion exchange. This environmentally friendly material shows promising potential for efficient phosphate removal from aquatic environments.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Rouzbeh Aghaei Hakkak, Thomas Schleid
Summary: The novel guanidinium hydro-closo-borates with [BnHn]2- (n = 10 and 12) anions were successfully synthesized via direct reaction. The crystal structures exhibit hydrogen bonding interactions and have the potential to facilitate H2 generation.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Liqiang Ma, Pengpeng Wei, Jingfang Li, Liye Liang, Guangming Li
Summary: A novel catalyst, H4PVMo2W9O40@rht-MOF-1, was developed using a one-pot hydrothermal method. It exhibited high efficiency and reusability in esterification reactions.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Liudmila A. Gorelova, Valentiva A. Yukhno, Maria G. Krzhizhanovskaya, Oleg S. Vereshchagin
Summary: Two new Ga-Ge disordered feldspar-related compounds were successfully synthesized using melt crystallization methods. Their stability and thermal expansion properties were studied under high-temperature conditions. The results showed that both compounds are stable within the studied temperature range and exhibit anisotropic thermal expansion.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Seifeddine Bdey, Nesrine Boussadoune, Francois Allard, Jacques Huot, Gabriel Antonius, Noura Fakhar Bourguiba, Pedro Nunez
Summary: The structure of a novel arsenate compound Na3Al3(AsO4)4 has been determined using X-ray diffraction. The crystal exhibits a monoclinic space group with suitable pathways for Na+ ion migration. The accuracy of the structural model was confirmed using various validation tools and density functional theory calculations.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Amit Kumar Atri, Ujwal Manhas, Sumit Singh, Irfan Qadir, Shikha Sharma, Preteek Sharma, Devinder Singh
Summary: This study synthesizes new oxygen deficient triple layered Ruddlesden-Popper (RP) phases via sol-gel method and investigates the effects of Cr3+ doping on their structural, optical, magnetic, and photocatalytic properties. The experimental results demonstrate that Cr3+ doping alters the interactions and leads to excellent photocatalytic performance in some phases.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Dat Le Thanh, Amandine Guiet, Emmanuelle Suard, Romain Berthelot
Summary: In this study, FeNb11O29 powder samples were prepared using a microwave-assisted solid-state synthesis method for the first time. The samples obtained rapidly from submicrometric oxide precursors showed enhanced cycling performance, possibly due to the easier ionic diffusion occurring in the smaller particles.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Raimund Ziegler, Felix R. S. Purtscher, Thomas S. Hofer, Gunter Heymann, Hubert Huppertz
Summary: We have successfully synthesized a new tellurium borate crystal under high-pressure and high-temperature conditions. The crystal structure and theoretical calculations have been thoroughly discussed.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Subhendu Jana, Eric A. Gabilondo, Paul A. Maggard
Summary: This study reports the synthesis and characterization of two previously unknown multinary selenides, Ba8Hf2Se11(Se-2) and Ba9Hf3Se14(Se-2), which display unique structures and optoelectronic properties competitive with existing perovskite-type chalcogenides.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Fei Ruan, Chonggui Lei, Fenglong Zhang, Jinxiao Bao, Fen Zhou, Min Xie, Pengfei Xu, Jianquan Gao
Summary: Studying the diffusion properties of hydrogen is important for designing new proton conductors. In the past, the chemical diffusion coefficient of hydrogen in proton conductors was usually obtained through a manual calculation method, resulting in difficulty in controlling the calculation accuracy. To address this issue, a mathematical algorithm and C language computer program were developed to calculate the chemical diffusion coefficient based on Fick's second law and Romberg numerical integral. The algorithm showed high precision and powerful computing function, and has the potential to replace the manual calculation method in calculating the chemical diffusion coefficient for hydrogen in proton conductors.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Deepika Shanubhogue, Suraj Mangavati, Ashok Rao, Ru-Ting Tsao, Yung-Kang Kuo
Summary: In this study, the effect of Y doping at the Sn-site on the structural, electrical, and low-temperature thermoelectric properties of the Cu2SnSe3 system is investigated. Y-doped compounds Cu2Sn1-xYxSe3 show reduced electrical resistivity, enhanced power factor, and decreased thermal conductivity, resulting in higher ZT values.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Wei Hong, Min Qing, Xun He, Lei Wang, Yu Pu, Qiyu Li, Zhimin He, Qin Dong, Rong Li, Xinglong Gou
Summary: This study developed a simple method to prepare SnS2 nanosheets and assembled them with MXene to form SnS2/MXene. The composite material exhibited abundant active sites, superior electron/ion transfer kinetics, and a unique 2D interlayer structure, resulting in high specific capacity, outstanding rate capability, and excellent cycling stability, with potential applications in LIBs.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Heng-Yu Ruan, Xue-Qian Wu, Tian-Yu Zhang, Yi Yuan, Le Wang, Ya-Pan Wu, Qing-Wen Han, Ruan Chi, Dong-Sheng Li
Summary: Two isostructural metalorganic frameworks (MOFs), CTGU-36-Co and CTGU-36-Ni, were synthesized, and CTGU-36-Ni demonstrated high activity as a molecular electrocatalyst for the methanol oxidation reaction.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)
Article
Chemistry, Inorganic & Nuclear
Rachid Fakhreddine, Ali Ouasri, Abderrahim Aatiq
Summary: This paper reports the synthesis, structure, and spectroscopic studies of three novel metal orthophosphate salts. The structures of these compounds were refined using X-ray powder diffraction data. The infrared and Raman analysis revealed their symmetries and the UV-visible investigation determined their optical properties.
JOURNAL OF SOLID STATE CHEMISTRY
(2024)