Article
Chemistry, Physical
Kai Wang, Guang-Jia Yin, Ze-Zhao Jia, Lin Miao, Hong -Yuan Zhao, Ramiro Moro, Bernd von Issendorff, Lei Ma
Summary: Silicon clusters doped with multiple transition metal atoms were studied, and it was found that they exhibit stable structures and magnetic properties. The V3Si14 cluster is a potential structural unit for magnetic storage devices due to its total magnetic moment. The d electrons in V atoms contribute the most to the magnetic moments.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Hung Tan Pham, Cam-Tu Phan Dang, Long Van Duong, Phan Toai Tuyn, Minh Tho Nguyen
Summary: The geometries of doubly transition metal doped silicon clusters M(2)Sin were determined by DFT computations. It was found that the structures of M(2)Sin clusters change from tubular to cage-like and then fused cage-like with the increase of Si atoms. The fused cage structure of M2Si18 has a novel structural motif and the thermodynamic stability is attributed to the formation and filling of electron shells.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Engineering, Chemical
Detang Guo, Jiangshan Liu, Xiuyun Zhao, Xu Yang, Xin Chen
Summary: Density functional theory calculations were performed to investigate CO2 adsorption and initial conversion on Pd12M (M = Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd) bimetallic clusters, with a focus on identifying the optimal ancillary metal to Pd. The stability analysis showed that the doped Pd13 clusters with transition metals having higher surface energy than Pd exhibited better structural stability. The structural parameters of CO2* were found to have a significant linear relationship with the amount of charge transfer.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Physical
Arputham Shophia Lawrence, Balasubramanian Sivakumar, Amarajothi Dhakshinamoorthy
Summary: Metal organic frameworks (MOFs) are important heterogeneous solid catalysts with a wide range of active sites, particularly Lewis acids, which play a key role in organic reactions. Experimental evidence supports the presence of these active sites, and density functional theory (DFT) calculations are used to complement and clarify their role in catalytic reactions. Theoretical evidence is crucial in providing a deeper understanding of MOFs' role in promoting reactions and supporting proposed reaction mechanisms.
MOLECULAR CATALYSIS
(2022)
Article
Chemistry, Multidisciplinary
Huu Tho Nguyen, Ngo Tuan Cuong, Ngo Thi Lan, Nguyen Thanh Tung, Minh Tho Nguyen, Nguyen Minh Tam
Summary: The theoretical study on the geometric and electronic structures, stability, and magnetic properties of Ge16M0/- clusters with 3d transition metal atoms revealed Ge16Sc and Ge16Ti as magic clusters with enhanced thermodynamic stability. Geometric distortions in clusters with more or less than 68 valence electrons can be explained by the Jahn-Teller effect. Moreover, some tetrahedral Ge16M are predicted to exhibit certain IR spectra.
Article
Chemistry, Physical
Xueyan Dong, Jucai Yang, Mazhar Amjad Gilani
Summary: The structural growth pattern of medium-sized holmium-doped silicon nanoclusters was systematically probed through computational and experimental comparisons. The involvement of holmium atoms led to larger magnetic moments in the nanoclusters, with HoSi16- being suggested as the most suitable building block for new functional nanomaterials.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Dandan Wu, Aling Ma, Zhiyi Liu, Zhenzhen Wang, Fang Xu, Guohong Fan, Hong Xu
Summary: In this study, the adsorption and sensor performance of hazardous gases containing sulfur on pristine and doped NbS2 monolayers were investigated using density functional theory. The results showed that doping with Cr and Mo significantly improved the adsorption performance of NbS2, making it suitable for sensing or eliminating sulfur-containing gases in the atmosphere.
Article
Thermodynamics
Mengchi Yang, Chao Liu, Lianfei Xu, Menghao Dong, Zhuozhi Wang, Boxiong Shen, Wenwen Kong, Xin Wang, Jiancheng Yang
Summary: Bi-alkali-metal doping can significantly enhance the heterogeneous reduction rate of NO on char by promoting the dissociation of N-C and the combination of N-Na or O-K. The charge transfer and simulation paths analysis indicate that Na/K co-doping can reduce the energy barrier in the second and third steps of the reaction. This study provides new insights into the microscopic mechanism of NO-char reaction catalyzed by composite metal.
Article
Engineering, Environmental
Fansong Liu, Qiujing Xu, Huizhi Liang, Haiying Wang, Cheng Zhong, Xiaobo Min, Liyuan Zhang
Summary: Stabilization of arsenic sulfur slag is crucial to prevent environmental pollution, but the molecular understanding of its stability is lacking, hindering the development of effective solutions. By studying the structure-stability relationship of As-S slag, the most stable structure was identified and a successful excess-S-based hydrothermal method was proposed to promote stabilization. This method significantly reduced the arsenic concentration in the leaching test, demonstrating its effectiveness compared to other methods.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Mohammad Ammar Syaahiran, Abdul Hanif Mahadi, Chee Ming Lim, Muhammad Raziq Rahimi Kooh, Yuan-Fong Chou Chau, Hai-Pang Chiang, Roshan Thotagamuge
Summary: This study conducted DFT calculations to investigate the CO adsorption properties of graphene, tungsten oxide/graphene composite, and Cr-doped tungsten oxide/graphene composite. The results showed that the Cr-doped tungsten oxide/graphene composite exhibits strong sensitivity and adsorption characteristics towards CO gas.
Article
Chemistry, Physical
Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Nguyen Minh Tam, Son Tung Ngo, Ngo Tuan Cuong, Nguyen Van Dang, Thu Thi Phung, Nguyen Thanh Tung
Summary: By doping the Au-10(2+) cluster with 3d transition metal atoms, the study explores superatomic clusters as analogues of more complex molecules. It is found that Au9M2+ exhibits different structural evolution patterns and stable magnetic behavior.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Tanzia Chowdhury, Romel Hidayat, Hye-Lee Kim, Tirta Rona Mayangsari, Seongjae Cho, Sangjoon Park, Jongwan Jung, Won-Jun Lee
Summary: This study used density functional theory to investigate the modification of silicon nitride surface with fluorine-containing gases, showing different effects on surface groups formation under specific conditions. CH3F exhibited the lowest activation energy for forming SiF* on the silicon nitride surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Nguyen Thi Mai, Ngo Thi Lan, Ngo Tuan Cuong, Nguyen Minh Tam, Son Tung Ngo, Thu Thi Phung, Nguyen Van Dang, Nguyen Thanh Tung
Summary: This study systematically investigates the properties of Cr-doped transition-metal and noble-metal clusters using density functional theory calculations, revealing the diverse geometries and magnetic behaviors of different clusters. The research highlights the essential role of chromium's electronic structure and orbital behavior in metal bonding, stability, and magnetic moments, shedding light on the interplay between geometric and electronic structures in doped systems.
Article
Chemistry, Inorganic & Nuclear
Hyun Wook Choi, Wei-Jia Chen, G. Stephen Kocheril, Dao-Fu Yuan, Lai-Sheng Wang
Summary: In this study, the structures and chemical bonding of two Bi-doped boron clusters were investigated using experimental and theoretical methods. It was found that both clusters adopt a planar structure with the Bi atom bonded to the periphery of the cluster. Chemical bonding analysis revealed the presence of sigma and pi double-aromaticity in the boron clusters.
Article
Chemistry, Physical
Brett A. Williams, Marissa A. Dobulis, Yaroslav Losovyj, Ulrike Werner-Zwanziger, A. R. Siedle, Caroline Chick Jarrold
Summary: Nitrogen-doped carbon materials were synthesized from graphite fluoride through reactions with NaN3 or NaNO3. Mass spectrometric analysis of anionic species generated by laser ablation of these materials revealed nitrogen loss under laser irradiation. Similar ion series were also observed in gas-phase carbon-nitrogen reactions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Mohammed M. Obeid, Qiang Sun
Summary: The study has designed a 3D porous carbon allotrope based on biphenylene nanoribbons, named Tet-C-52, which exhibits excellent stability, low mass density, and high electric conductivity, making it a promising anode material for lithium-ion batteries.
Article
Materials Science, Multidisciplinary
K. Hussain, P. H. Du, T. Mahmood, Y. Kawazoe, Q. Sun
Summary: A new carbon allotrope, 3D-tetrahexcarbon, with dynamical, mechanical, and thermal stability, has been proposed in this study. Unlike 1D and 2D tetrahexcarbon structures, the 3D tetrahexcarbon features all C atoms being 4-coordinated. It exhibits high hardness, brittleness, semiconducting behavior, and good optical absorption.
MATERIALS TODAY PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Mohammed M. Obeid, Dongyuan Ni, Peng-Hu Du, Qiang Sun
Summary: Researchers have developed three-dimensional structures by assembling armchair biphenylene nanoribbons, which show higher capacity and stability, effectively addressing the challenges of Na-ion batteries.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Applied
Ling Bai, Tingwei Li, Congyang Zhang, Haijun Zhang, Shuang Yang, Quan Li, Qiang Sun
Summary: By performing first-principles calculations, this study investigates the effect of Sc2O3 nanoclusters on the electron emission performance of Hf cathode. It is found that Sc2O3 nanoclusters can reduce the work function of the Hf cathode surface, thereby enhancing the electron emission capability.
APPLIED PHYSICS LETTERS
(2022)
Review
Chemistry, Physical
Mohammed M. Obeid, Qiang Sun
Summary: This review highlights the research progress on lithium-ion batteries and topological quantum materials, focusing on the use of topological semimetals and topological insulators as anode materials for batteries. These advancements energize interdisciplinary research bridging condensed matter physics and battery technology.
JOURNAL OF POWER SOURCES
(2022)
Article
Materials Science, Multidisciplinary
Tingwei Li, Peng-Hu Du, Ling Bai, Qiang Sun, Puru Jena
Summary: In this study, a stable graphene-like monolayer of a superhalogen compound NaNO3 composed of NO3 clusters was reported. This monolayer exhibits low Young's modulus and thermal conductivity, attributed to the weak bonding between Na and NO3 clusters and large atomic displacements of O in the NO3 cluster.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Multidisciplinary Sciences
Umer Younis, Fizzah Qayyum, Imran Muhammad, Muhammad Yaseen, Qiang Sun
Summary: Tetracene-based nanoribbons have been synthesized and used as the basic building block for the design of 3D porous TC60. Through calculations, it is found that 3D-TC60 exhibits high dynamical and thermal stability, making it a promising high-performance anode material for Li, Na, and K-ion batteries.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Nanoscience & Nanotechnology
Peng -Hu Du, Cunzhi Zhang, Jie Sun, Tingwei Li, Qiang Sun
Summary: This study systematically investigates the lattice dynamics and thermal conductivity of superatom-based superionic conductor Na3OBH4 using density functional theory. The study reveals the bonding hierarchy features and the rattling effect of the BH4 superatom. The contribution of four-phonon processes to the lattice thermal conductivity increases as the temperature rises, and at room temperature, the lattice thermal conductivity is reduced by 24% due to four-phonon interactions.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Mohammed M. Obeid, Jiahui Liu, Yiheng Shen, Qiang Sun
Summary: Based on theoretical analysis and calculations, researchers propose a Ta pentoxide-based disordered rock salt (DRX) anode with rich electrochemical properties. The DRX-Li3Ta2O5 material exhibits high average voltage, superhigh volumetric capacity, and enhanced orbital overlapping, making it a promising candidate for Li-ion batteries. This work expands the family of DRX anode materials with new features.
CHEMISTRY OF MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Peng-Fei Han, Ying-Jin Wang, Lin-Yan Feng, Shu-Juan Gao, Qiang Sun, Hua-Jin Zhai
Summary: Doping alkali metals into boron clusters can compensate for boron's electron deficiency and lead to interesting boron-based binary clusters. We report on the computational design of a three-layered sandwich cluster, Na5B7, which exhibits charge-transfer complex and three-fold aromaticity. Molecular dynamics simulation shows that the sandwich cluster is dynamically fluxional even at room temperature. The Na5B7 cluster offers a new example for dynamic structural fluxionality in molecular systems.
Article
Biochemistry & Molecular Biology
Peng-Fei Han, Qiang Sun, Hua-Jin Zhai
Summary: We predict a new example of boron-based inverse sandwich alloy clusters, V2B7-, through computational global-minimum structure searches and quantum chemical calculations. Chemical bonding analysis reveals that the inverse sandwich cluster is governed by globally delocalized 6p and 6s frameworks, following the (4n + 2) Huckel rule. The skeleton B-B s bonding is shown to be quasi-Lewis-type, roof-like 4c-2e V-B-2-V s bonds, covering the whole surface of the inverse sandwich cluster in a truly three-dimensional manner.
Article
Chemistry, Physical
Yongyi Wang, Jiahui Liu, Peng-Hu Du, Zhili Sun, Qiang Sun
Summary: In this study, cathode materials for K-ion batteries (KIBs) were screened from 7385 topological quantum materials using the Atomistic Line Graph Neural Network and first-principles calculations. The experimentally synthesized K2MnS2 showed a reversible capacity of 203.8 mAh/g, an energy density of 564.5 Wh/kg, a small volume change of 6.4%, and multiple channels for K+ transport with fast dynamics. Furthermore, K2MnS2 exhibited high electrochemical interface stability with the reported solid electrolytes of K4V2O7 and K3NbP2O9.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Energy & Fuels
Lu Wang, Jiewei Cheng, Zhijun Jin, Qiang Sun, Ruqiang Zou, Qingqiang Meng, Kouqi Liu, Yutong Su, Qian Zhang
Summary: This study investigates the adsorption capacity of hydrogen in six different types of clay minerals, revealing variations in adsorption capacity among different clay mineral types. The study also employs density functional theory and grand canonical Monte Carlo simulations to explore the hydrogen adsorption mechanism in clay minerals. The findings contribute to a better understanding of the occurrence and storage of natural hydrogen in the subsurface, offering potential applications for geological hydrogen exploration.
Article
Materials Science, Multidisciplinary
Peng-Hu Du, Cunzhi Zhang, Tingwei Li, Qiang Sun
Summary: Designing novel crystalline materials with ultralow thermal conductivity that is insensitive to temperature has been a long-standing challenge. This study focuses on the phonon interaction and thermal transport in a superatomic crystal called PH4AlBr4, composed solely of superatoms. The results show that the supersalt PH4AlBr4 crystal exhibits amorphous-like ultralow lattice thermal conductivity, and the contribution of four-phonon scattering and phonon coherence play significant roles in the thermal transport. These findings demonstrate the unique features of superatom-assembled materials and provide insights for exploring ultralow thermal conductivity.
Article
Materials Science, Multidisciplinary
Jiahui Liu, Shuo Wang, Yoshiyuki Kawazoe, Qiang Sun
Summary: In this study, a new spinel chloride (Na2Y2/3Cl4) was evaluated as a potential solid electrolyte for all-solid-state sodium-ion batteries. The spinel Na2Y2/3Cl4 exhibited high ionic conductivity and good electrochemical stability. The study highlights the promising application of the spinel framework in sodium solid electrolytes and provides new insights for developing halide-based solid electrolytes for all-solid-state sodium-ion batteries.
ACS MATERIALS LETTERS
(2023)
