Article
Biochemistry & Molecular Biology
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: In this study, the structure, stability, and bonding situation of noble gas-silicon cations were investigated using theoretical calculations. The results show that the Ng-Si bonds are generally tight and have a partial covalent character. The degree of Ng-Si interaction in NgSiX(3)(+) is influenced by the polarizability of Ng and the Lewis acidity of SiX3+. Peculiar effects related to the small size of He were observed in HeSiX3+. The Ng-Si interaction in NgSiF(2)(2+) increases with the increased charge on Si, and the bond strength also increases in the inserted FNgSiF(2)(+) due to the cooperative effect of the adjacent F atom. On the other hand, the ligation of a second Ar atom to ArSiX3+ weakens the bond.
Article
Biochemistry & Molecular Biology
Wei-Te Lin, Ya-Jyun Shih, Tzu-Jeng Hsu, Wei-Ping Hu
Summary: A new type of molecule containing a noble gas atom in a six-membered ring has been designed, with planar structures and high stability confirmed through calculations. It is suggested that these molecules and their derivatives could be synthesized and observed under cryogenic conditions.
Article
Polymer Science
Daru Seto Bagus Anugrah, Laura Virdy Darmalim, Muhammad Rifky Irwanto Polanen, Permono Adi Putro, Nurwarrohman Andre Sasongko, Parsaoran Siahaan, Zeno Rizqi Ramadhan
Summary: This paper uses computational analysis to study the interactions between alginate dimers and water molecules. The results show that both alginate and sodium alginate molecules form hydrogen bonds and Van der Walls interactions with water molecules, and there is also a metal-nonmetal bond between sodium alginate and water molecules. The computational data demonstrate that the interactions between alginate dimers and water molecules contribute to the stability of the complex structure.
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Review
Biochemistry & Molecular Biology
Ranita Pal, Pratim Kumar Chattaraj
Summary: This article discusses the bonding between noble gases and noble metals from a quantum chemical perspective. Despite their low reactivity, noble gases can form weak bonds with noble metals such as copper, gold, and silver. Factors such as electronic structure and geometric configuration contribute to this unusual bonding behavior. The study also analyzes the energetics of possible dissociation and internal isomerization channels, as well as the nature of the bond between noble gases and noble metals.
Article
Chemistry, Multidisciplinary
Sudip Pan, Sai Manoj N. V. T. Gorantla, Devaborniny Parasar, H. V. Rasika Dias, Gernot Frenking
Summary: The synthesis of copper and gold complexes containing homoleptic carbonyl cations is reported, along with structural data on rare trimetallic complexes. Silver and gold cations exhibit linear structures, while copper cations show a bending angle due to strong interaction with anions. Fe(CO)(5) ligands adopt different orientations in the cations, with distinct symmetry for each metal cation. Bond dissociation energies and orbital interactions between the ligands and metal cations are also analyzed.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Lakhya Jyoti Mazumder, Rohan Sharma, Farnaz Yashmin, Pankaz Kumar Sharma
Summary: Quantum chemical calculations were used to investigate the bonding and non-covalent interactions between a neutral Be-3 ring and noble gas atoms. The results showed that the binding energies of the noble gas atoms with the Be-3 ring increased with increase in their atomic number, and dispersion played a major role in stabilizing these systems.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Hai Dong, Huang Zhu, Qian Li, Mi Zhou, Xiancheng Ren, Tian Ma, Junzhi Liu, Zhiyuan Zeng, Xianglin Luo, Shuang Li, Chong Cheng
Summary: This review comprehensively discusses the recent progresses on the synthetic principles and catalytic site design protocols for atomically structured MOFs and their derivatives as ideal candidates for creating efficient and programmable nanoparticle-based electrocatalysts (NMECs). It highlights the modulation strategies on creating the catalytic centers and bond microenvironments of MOFs-based NMECs, and outlines the critical mechanisms of how the structures of MOFs-based NMECs affect the electrochemical behaviors. Furthermore, the current developments, challenges, and perspectives for engineering the atomically structured MOFs-based NMECs are discussed.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Nanoscience & Nanotechnology
Li-Yuan Zhu, Lang-Xi Ou, Li-Wen Mao, Xue-Yan Wu, Yi-Ping Liu, Hong-Liang Lu
Summary: This review focuses on the research progress and applications of noble metal-decorated semiconducting metal oxides (SMOs) in high-performance gas sensors. Different nanostructures, including nanoparticles, nanowires, nanorods, nanosheets, nanoflowers, and microspheres, are discussed. The mechanisms of sensing performance improvement caused by noble metal decoration are also summarized, along with future perspectives.
NANO-MICRO LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Yan Tao Liu, An Yong Li
Summary: The study investigates the effects of transition metals and substituents on inert gas inserted compounds through orbital analysis and electron density analysis, finding that bonds in Au compounds are shorter and stronger than those in Ag/Cu compounds. The properties of M-Ng and Ng-B bonds are mainly influenced by bond lengths rather than substituents.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Multidisciplinary
Taehoon Kim, Tae Hyung Lee, Seo Yun Park, Tae Hoon Eom, Incheol Cho, Yeonhoo Kim, Changyeon Kim, Sol A. Lee, Min-Ju Choi, Jun Min Suh, In-Sung Hwang, Donghwa Lee, Inkyu Park, Ho Won Jang
Summary: Decorating noble metal nanoparticles on 2D semiconductor material MoS2 can enhance selectivity for chemical sensor arrays. We successfully decorated noble metal nanoparticles on MoS2 flakes without reducing agents. The selectivity of MoS2 flakes changed significantly after surface decoration, allowing clear distinction between ammonia, hydrogen, and ethanol gases. The role of noble metal decoration in selectivity change was investigated using density functional theory calculations, which revealed that the sensitivity to hydrogen correlated with binding energy, while the sensitivity to ammonia was related to deactivation of binding sites at the MoS2 edge due to metal nanoparticle decoration. This study provides fundamental understanding for designing efficient sensor arrays based on 2D materials.
Article
Chemistry, Physical
Bingyu Lu, Weikang Li, Diyi Cheng, Bhargav Bhamwala, Miguel Ceja, Wurigumula Bao, Chengcheng Fang, Ying Shirley Meng
Summary: The research establishes a quantitative relationship between the chemical corrosion rate and the morphology of electrochemically deposited Li in various liquid electrolyte systems, finding that the corrosion rate is primarily influenced by the porosity of the deposited Li. By strictly controlling the stacking pressure during Li plating, ultra-low porosity Li deposits can be achieved, leading to a significant reduction in corrosion rate.
ADVANCED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Ignacy Cukrowski
Summary: Chemical bonding is associated with concentrating and delocalizing electron density to internuclear region to minimize system's energy; different methods can quantify each atom's electron density contribution and generate an orbital-based molecular-wide picture.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: The research explored the structure, stability, and bonding character of fifteen (Ng-H-Ng)(+) and (Ng-H-Ng')(+) compounds using theoretical calculations. The variations in bond distances and dissociation energies were nicely correlated with the bonding situations, illustrating the peculiar capability of noble gases to undergo interactions covering the entire spectrum of the chemical bond.
Article
Chemistry, Physical
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: This paper presents a general procedure for bonding analysis in interactions involving noble-gas atoms, providing a comprehensive method for studying noble-gas compounds by classifying and evaluating the covalent contribution of different types of bonds based on the topology and electron energy density.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Materials Science, Multidisciplinary
Jiangmin Jiang, Zhiwei Li, Zhenghui Pan, Shijing Wang, Yaxin Chen, Quanchao Zhuang, Zhicheng Ju, Xiaogang Zhang
Summary: The article provides an overview of the issues associated with zinc metal anodes in rechargeable zinc-ion batteries and discusses various strategies to overcome these issues, such as crystal engineering and structural engineering. Lastly, it discusses the challenges and research directions in this field.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Jiaxiang Chi, Hai Xu, Jiuqing Wang, Xueqing Tang, Shuang Yang, Bing Ding, Hui Dou, Xiaogang Zhang
Summary: In this study, a spherical carbon-confined nanovanadium oxynitride (VNxOy/C) was synthesized and its electrochemical performance as a cathode material for aqueous zinc-ion batteries (ZIBs) was investigated. It was found that the oxidized VN xOy/C exhibited significantly improved reversible capacity and rate performance, which was attributed to the activation of VN xOy/C during the first charging process. The study also revealed that charging voltage and the presence of water in the electrolyte played crucial roles in activating VN xOy/C and enhancing its Zn2+ storage capability.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Environmental
Ruanye Zhang, Hai Xu, Derong Luo, Jiaxiang Chi, Zengjie Fan, Hui Dou, Xiaogang Zhang
Summary: A high-performance organic cathode material, DTT@r-GO, is obtained by tightly wrapping a carbonyl compound, DTT, with reduced graphene oxide, r-GO, through noncovalent interactions. The composite electrode exhibits superior rate performance and considerable calendar life, enabling stable power supply for electronic devices at extreme temperatures. This finding broadens the understanding of noncovalent interactions and inspires the development of organic electrochemical materials.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Zhiwei Li, Yinghong Xu, Jiaxin Cui, Hui Dou, Xiaogang Zhang
Summary: The high value-added utilization of low-grade heat is essential for energy regulation. In this study, a nitrogen-doped hierarchical porous carbon was used to construct high-performance zinc ion thermal charging supercapacitors, enabling the integration of energy conversion and storage. The NHPC material achieved high energy and power density, as well as attractive voltage and thermopower, demonstrating the potential of heat-to-current conversion and storage.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Chen Lv, Wenjie He, Jiangmin Jiang, Enmeng Zhen, Hui Dou, Xiaogang Zhang
Summary: Solvent-free Li4Ti5O12 (LTO) electrodes were prepared using electrostatic spraying deposition, which exhibited higher porosity and electrochemically active surface area compared to wet-coated electrodes. The optimized microstructure improved electrolyte infiltration and Li-ion transport paths, reducing electrochemical polarization and boosting specific capacity. Introduction of 2D graphene nanoplates as conductive agent decreased powder resistivity and effectively suppressed side effects during spraying process. Assembled LICs using dry-sprayed LTO electrodes showed superior energy density and excellent cycling performance, indicating great potential for practical applications.
JOURNAL OF POWER SOURCES
(2023)
Article
Chemistry, Physical
Chengyang Xu, Aimin Ge, Koki Kannari, Baoxu Peng, Min Xue, Bing Ding, Ken-ichi Inoue, Xiaogang Zhang, Shen Ye
Summary: In this study, highly sensitive surface-enhanced Raman spectroscopy (SERS) was used to reveal the spontaneous desorption behavior of insoluble products of lithium peroxide (Li2O2) from the electrode surface. The electrochemical oxygen reduction reaction (ORR) mechanism at the electrode/Li2O2 interface was elucidated based on a dynamic equilibrium between the generation and desorption of Li2O2. The desorption of adsorbed Li2O2 species (Li2O2*) is crucial in maintaining the stability and discharge plateau of the galvanostatic ORR process.
ACS ENERGY LETTERS
(2023)
Article
Nanoscience & Nanotechnology
Jiang Long, Wenjie He, Haojie Liao, Wenjun Ye, Hui Dou, Xiaogang Zhang
Summary: Polymer binders are crucial for improving the electrochemical performance of silicon-based anodes in lithium-ion batteries. By designing a three-dimensional network structure, which has multiple binding points, the researchers successfully mitigated the volume expansion of the silicon particles during charge and discharge cycles. The synthesized 3D binder showed high electrochemical stability and offered a simple fabrication procedure for the electrode.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Kangsheng Huang, Sheng Bi, Hai Xu, Langyuan Wu, Chang Fang, Xiaogang Zhang
Summary: Gel polymer electrolytes (GPEs) are used as alternatives to liquid electrolytes in lithium-metal batteries (LMBs). Adding diluent 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether (TTE) to regulate the electrolyte structure improves the electrochemical stability and ion transport properties of GPEs. The addition of TTE enhances ion association and forms a robust and low-impedance solid electrolyte interface (SEI) on the anode surface. This study provides an effective approach for controlling solvation structures in GPEs, which can advance the design of GPE-based LMBs in the future.
Article
Nanoscience & Nanotechnology
Jing Zhang, Derong Luo, Hong Xiao, Huizi Zhao, Bing Ding, Hui Dou, Xiaogang Zhang
Summary: A novel functionalized anionic COF-SS-Li was designed by post-synthetic method, which anchored -SO3(-) groups to the COF backbone and converted the imine linkage to a more stable quinoline unit. COF-SS-Li exhibited good lithium-ion transport and high conductivity as a solid-state electrolyte for lithium-ion batteries. The research enriched the field of solid-state electrolytes.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Environmental
Ruanye Zhang, DeRong Luo, Hai Xu, Jiuqing Wang, Hui Dou, Xiaogang Zhang
Summary: In this study, a new organic anode material with rich redox active centers, well-ordered pore channels, and extraordinary structural stability was reported. The organic anode demonstrated significant specific capacity, high-rate performance, and long cycling stability in aqueous Zn ion batteries. The rocking-chair battery assembled with the organic anode and MnO2 cathode exhibited a superior energy density compared to other reported aqueous Zn ion batteries.
CHEMICAL ENGINEERING JOURNAL
(2023)
Review
Electrochemistry
Ziyu Chen, Qianqian Shen, Jianzhen Xiong, Jiangmin Jiang, Zhicheng Ju, Xiaogang Zhang
Summary: Potassium-ion hybrid capacitors (PIHCs) overcome the limitations of potassium-ion batteries (PIBs) and supercapacitors (SCs) by integrating the advantages of both. This review briefly introduces the energy storage mechanism of PIHCs and discusses recent research progress and achievements in anode and cathode materials development. The challenges and prospects of PIHCs are also proposed, along with guiding future research directions.
BATTERIES & SUPERCAPS
(2023)
Article
Chemistry, Multidisciplinary
Derong Luo, Jing Zhang, Huizi Zhao, Hai Xu, Xiaoyu Dong, Langyuan Wu, Bing Ding, Hui Dou, Xiaogang Zhang
Summary: A two-dimensional covalent organic framework (NTCDI-COF) with rich redox active sites, high stability, and crystallinity was designed and prepared. As a cathode material for lithium-ion batteries (LIBs), NTCDI-COF exhibits excellent electrochemical performance with an outstanding discharge capacity of 210 mA h g(-1) at 0.1 A g(-1) and high capacity retention of 125 mA h g(-1) after 1500 cycles at 2 A g(-1). A two-step Li+ insertion/extraction mechanism is proposed based on ex situ characterization and density functional theory calculation. The constructed NTCDI-COF//graphite full cells can realize good electrochemical performance.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Chenhui Wang, Shaopeng Li, Weiyi Chen, Yining Zhao, Shu Xu, Hui Dou, Xiaogang Zhang
Summary: Applying LiTaO3 coating on the surface of LiCoO2 electrode through magnetron sputtering can effectively improve the cycling stability and high-temperature stability of the electrode, as well as promote the transmission of lithium ions.
Article
Chemistry, Multidisciplinary
Shaopeng Li, Kangsheng Huang, Langyuan Wu, Dewei Xiao, Jiang Long, Chenhui Wang, Hui Dou, Pu Chen, Xiaogang Zhang
Summary: This study designs a bi-functional electrolyte by introducing LiNO3 to stabilize the interfaces of Li metal anodes and LiCoO2 cathodes. The designed electrolyte enables Li||LCO batteries to have high capacity retention and high voltage characteristics.
Article
Electrochemistry
Yinghong Xu, Zhiwei Li, Langyuan Wu, Hui Dou, Xiaogang Zhang
Summary: In this study, a lithium-ion thermal charging cell was developed using a lithium anode and electrospun zinc vanadate@carbon nanofiber cathode, which is capable of continuously converting low-grade heat into electricity, while achieving high output voltage and heat-to-electricity efficiency.
BATTERIES & SUPERCAPS
(2022)
