Article
Chemistry, Physical
Jingjing He, Zhaoyong Jiao
Summary: The bilayer MoS2/C3N and trilayer C3N/MoS2/C3N heterostructures show excellent electrochemical performances and have potential as anode materials for Lithium-ion Batteries. The MoS2/C3N heterostructure exhibits good structural stability and electrical conductivity, with a low diffusion barrier for Li ions between its layers.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Nasma A. Jaber, Zainab Talib Abed, Mustafa M. Kadhim, Yasser Yaseen, Waleed Mohammed Khazaal, Haider A. Almashhadani, Ahmed Mahdi Rheima, Ali Mohamadi
Summary: Due to cost-effective production and abundant calcium resources, Ca-ion batteries (CIBs) are a viable alternative to Li-ion batteries (LIBs). BC2N nanotubes have been studied as promising anode materials for high-performance CIBs. Through first-principles computations, BC2N nanotubes have been found to exhibit good electrochemical attributes, cycling stability, and adsorption behavior, with a high specific capacity of 840 mAh/g and a predicted average open-circuit voltage of 1.56 V. These findings suggest that BC2N nanotubes can be used as suitable anode materials for CIBs.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
M. Mehmandoust Khajeh Dad, R. Pilevar Shahri, Sh. Ebrahimi
Summary: The theoretical study compared the capabilities of self-passivated porous phosphorene and perfect phosphorene nanosheet as anode materials in fast rechargeable Li/Na ion batteries. The creation of nanopores inside the perfect phosphorene nanosheet led to increased band gap and higher susceptibility to absorb Li/Na atoms, with enhanced adsorption energy around the pores. Storage capacities of porous phosphorene were calculated to be lower than perfect phosphorene, with a significant charge transfer needed for electrical conductivity as an anode material.
APPLIED SURFACE SCIENCE
(2021)
Article
Energy & Fuels
Shihao Feng, Zhixing Wang, Huajun Guo, Xinhai Li, Guochun Yan, Jiexi Wang
Summary: ZnS/graphene possesses excellent properties for application as an anode material in rechargeable lithium-ion batteries, including clarified lithium ion storage sites, migration paths, and enhanced capacity originating from interfacial lithium storage. Further optimization of the ZnS/graphene interface design and particle size can improve battery performance.
Article
Chemistry, Physical
Lei Chen, Minrui Yang, Fan Kong, Jiyuan Guo, Huabing Shu, Jun Dai
Summary: This study investigates a hybrid Van der Waals heterostructure consisting of penta-graphene and penta-BN2 (PG/P-BN2) for application as an anode material. The research reveals that the PG/P-BN2 heterostructure exhibits stable energy and thermal stability, with low diffusion barriers and voltage for metal ions, and a high theoretical specific capacity.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Amar Kumar, Pallavi Thakur, Rahul Sharma, Anand B. Puthirath, Pulickel M. Ajayan, Tharangattu N. Narayanan
Summary: A new method of directly using solar energy to charge batteries has been developed, demonstrating a photo rechargeable Li-ion battery with two electrodes using type II semiconductor heterostructures. The efficient electron-hole separation and low band gap of the materials enable the battery to fully charge within a few hours using solar light, offering potential for stable photo-rechargeable battery electrodes in future energy technologies.
Article
Chemistry, Multidisciplinary
Jianguang Xu, Qiang Wang, Boman Li, Wei Yao, Meng He
Summary: This study reports a novel two-dimensional TSAC nanosheets, obtained by exfoliating their bulk counterpart, which exhibit promising electrochemical performance in lithium-ion batteries. The enhanced performance of TSAC nanosheets is attributed to their fast Li-ion transport, large surface area, and small charge transfer resistance.
Article
Chemistry, Physical
Lingxiao Luo, Shuangshuang Tan, Zhipeng Gao, Xiaofang Yang, Junyao Xu, Guangsheng Huang, Jingfeng Wang, Fusheng Pan
Summary: In this study, a two-dimensional VO2/VS2 heterostructure is proposed as a cathode material for rechargeable magnesium batteries, which has fast Mg2+ diffusion kinetics and high energy density. The results show that the VO2/VS2 heterostructure has a higher discharge voltage and specific capacity compared to traditional VS2 materials, making it a promising candidate for high-energy and high-rate 2D heterostructure cathode materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Lingxiao Luo, Shuangshuang Tan, Zhipeng Gao, Xiaofang Yang, Junyao Xu, Guangsheng Huang, Jingfeng Wang, Fusheng Pan
Summary: This study proposes a two-dimensional VO2/VS2 heterostructure as a cathode material for rechargeable magnesium batteries. The VO2/VS2 heterostructure exhibits improved discharge voltage and specific capacity, as well as fast Mg2+ diffusion kinetics. Theoretical calculations demonstrate that the VO2/VS2 heterostructure has the potential to deliver high rate performance and high theoretical energy density in practical applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jianze Wu, Bao Liu, Xiaoying Xia, Zhaoxin Wang, Yongfan Zhang, Shuping Huang
Summary: In this research, the properties of GaN monolayer, defective GaN monolayer with N vacancies (GaN-VN), and van der Waals heterostructures composed of them and graphene (GaN/graphene, GaN-VN/graphene) are systematically investigated using density functional theory. The calculations show that GaN transforms into a metal in the presence of nitrogen-vacancy defects, leading to improved lithium adsorption and electron motion. Additionally, the presence of the heterostructure and built-in electric field enhances electron and ion conductivity. These materials have higher maximum theoretical capacities compared to conventional graphite anode materials.
SURFACES AND INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Akbar Omidvar
Summary: Motivated by the synthesis and theoretical studies, we found that the covalent organic framework COF-1 has potential as a high-performance anode material for Li-ion batteries. Its specific capacity is higher than that of traditional materials such as graphite and graphene. Additionally, it exhibits a low energy diffusion barrier and high average voltage, making it suitable for use in high-voltage applications when connected with the cathode.
Article
Chemistry, Physical
Deepak S. Gavali, Ranjit Thapa
Summary: In this study, borophosphene (BP-ML) and graphene-based multilayer heterostructure were proposed as potential anode materials for Li-ion batteries through first principles study. The conductive nature of BP-ML and graphene-based heterostructure was confirmed, while the role of Pz (pi) and Py (sigma) atomic orbital bands of the materials was investigated. The specific capacity of the proposed heterostructure ranged from 546 to 427 mA h/g, with a volume expansion of 14-16%. The presence of graphene helped maintain the open-circuit voltage (OCV) and diffusion barrier energy stability.
JOURNAL OF POWER SOURCES
(2023)
Article
Nanoscience & Nanotechnology
Robert Ilango Pushparaj, Deniz Cakir, Xin Zhang, Shuai Xu, Michael Mann, Xiaodong Hou
Summary: A novel coal-derived graphene-intercalated MoS2 heterostructure was successfully prepared using a facile hydrothermal approach followed by high-temperature calcination. This heterostructure exhibited remarkable electrochemical performance, particularly in terms of Li-ion diffusion and high-rate capability.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Nanoscience & Nanotechnology
Harkishan Dua, Jyotirmoy Deb, Debolina Paul, Utpal Sarkar
Summary: The twin-graphene structure shows promising potential as an anode material in sodium-ion rechargeable batteries due to its high theoretical capacitance and good diffusivity.
ACS APPLIED NANO MATERIALS
(2021)
Article
Chemistry, Physical
Yao Wu, Zhen Li, Jianhua Hou
Summary: Researchers reported a novel 2D conductive material constructed from gallium and hexaaminobenzene, which exhibits high thermodynamic stability and good conductivity. It is considered as a promising anode material for lithium-ion batteries and sodium-ion batteries.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Honglin Ma, Hongwei Jin, Yanli Li, Bilian Ni, Yi Li, Shuping Huang, Wei Lin, Yongfan Zhang
Summary: This study investigated the SHG response difference between two novel interpenetrated MOFs (M1 and M2) by performing first-principles calculations. The results showed that the structural transformation from M2 to M1 was energetically favorable, and M1 with the most tightly packed structure had the largest dielectric constant. The presence of the DMF guest had a small effect on the optical anisotropy of the system. Due to the different coordination environments of Zn atoms, M1 showed more significant optical anisotropy and a wider range of phase matchability compared to M2.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Zhaoyuan Yang, Jia Zhu, Xianglan Xu, Lei Wang, Guobing Zhou, Zhen Yang, Yongfan Zhang
Summary: In this study, two strategies (intrinsic defects and simultaneous strain engineering) on the MoS2/graphene hybrid material were systematically investigated to enhance the HER activity. Results showed that four specific defects (V-S, V-S2, Mo-S2, V-MoS3) acted as the catalytic active site for the HER and exhibited superior electrocatalytic activity. Furthermore, the tuning of hydrogen adsorption through appropriate tensile strain was found to optimize and boost the HER activity.
Article
Chemistry, Physical
Xiaoying Xia, Huimin Yin, Yongfan Zhang, Shuping Huang
Summary: Doping B atoms into the pore sites of g-CN (BC3N3) improves the application performance for Na/K ion batteries, with excellent stability, moderate adsorption ability, and lower diffusion barrier. BC3N3 shows promising specific capacity and low open-circuit voltage as an anode material.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Zhipeng Xie, Wenbin Wang, Xiating Ke, Xu Cai, Xiong Chen, Sibo Wang, Wei Lin, Xinchen Wang
Summary: Polymeric carbon nitride (PCN) faces challenges in photocatalysis due to low visible-light-harvesting ability, high activation energy, and rapid charge recombination. To overcome these issues, a heptazine-based polymer with a donor-acceptor (D-A) configuration, named BPCN, was synthesized. BPCN showed improved light absorption, reduced activation energy, and suppressed charge recombination, making it an effective photocatalyst for organic transformations and water oxidation.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Multidisciplinary
Yanli Li, Dengning Chen, Zhongpu Fang, Hegen Zhou, Jia Zhu, Yi Li, Shuping Huang, Wei Lin, Yongfan Zhang
Summary: First-principles calculations were used to investigate the reaction mechanisms of CO2 conversion to methanol over supported copper clusters. The adsorption and migration of hydrogen atoms were found to significantly impact the catalytic activity. The size of the cluster was found to influence the rate-limiting steps and the formate pathway was favored on large copper clusters.
JOURNAL OF CO2 UTILIZATION
(2023)
Article
Chemistry, Physical
Peixun Xiong, Chuyuan Lin, Ying Wei, Jung-Hui Kim, Gun Jang, Keren Dai, Lingxing Zeng, Shuping Huang, Seok Joon Kwon, Sang-Young Lee, Ho Seok Park
Summary: In this study, a charge-transfer complex electrolyte additive, 7,7,8,8-tetracyanoquinodimethane (TCNQ), with high affinity for zinc was used to form a dense and robust interfacial complex layer on the zinc anode, suppressing the activity of H(2)O. The complex layer enabled the formation of a Zn-Zn-(TCNQ)(2) Ohmic contact interface, facilitating rapid ion/electron transport, improving electric field distribution, and preventing direct contact between active H2O and the zinc anode, resulting in a dendrite-free zinc anode and efficient zinc plating/stripping kinetics. As a result, the Zn||Zn symmetrical cell exhibited high plating/stripping reversibility for over 1000 hours at 20 mA cm(-2) and 5 mA h cm(-2), and a high depth of discharge of 43%. Furthermore, the Zn||MnO2 full cell demonstrated a high capacity of 143.3 mA h g(-1) at 2000 mA g(-1) even after 4000 cycles, with a capacity retention of 94.7% after returning to 100 mA g(-1).
ACS ENERGY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Zhipeng Luo, Xiaowen Chen, Yuanyuan Hu, Xiong Chen, Wei Lin, Xiaofeng Wu, Xinchen Wang
Summary: A new series of semiconductive polymers with donor-acceptor (D-A) structure were synthesized, incorporating electron-deficient alkyl chain anchored triazole (TA) moieties and electron-rich pyrene units. The polymers exhibited satisfactory light-harvesting ability and suitable band gaps. Among them, polymer P-TAME showed remarkable photocatalytic performance, achieving high hydrogen evolution rate and hydrogen peroxide production rate under visible-light irradiation, surpassing most reported polymers. Furthermore, all polymers in the series demonstrated water oxidation activity, evolving oxygen. These TA-based polymers offer a new avenue for tailoring efficient photocatalysts with broad photocatalytic activities.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Xiaorong Cai, Yixian Zang, Shaohong Zang, Shuting Tang, Fei Jing, Liuye Mo, Dehong Teng, Wei Lin, Guigang Zhang
Summary: By utilizing an in-situ method, a binary Znln(2)S(4)/pyrene-benzene polymer (ZIS-PyP) S-scheme heterojunction was successfully fabricated. The trapping agent experiments revealed that center dot O-2(-) and h(+) were the main active species in the TCH degradation reaction. The unique electronic transmission along the S-scheme route between ZnIn2S4 and PyP, driven by band bending, built-in electric field, and Coulombic repulsion, contributed to the optimal hydrogen production and TCH degradation efficiency in the ZIS-PyP S-scheme system.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Ying Wei, Zhaoxin Wang, Jianze Wu, Bao Liu, Yongfan Zhang, Shuping Huang
Summary: In order to find alternatives to lithium-ion batteries, researchers are focused on finding electrode materials that allow reversible Mg2+ disinsertion/insertion. The bronze-phase TiO2(B) has attracted attention as a promising anode material, but it is difficult for Mg to insert. The low capacity of perfect TiO2 as the anode of magnesium-ion batteries (MIB) is mainly due to the high diffusion energy barrier of the Mg ion, which can be reduced by defects and F-doping.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Ruijin Zeng, Yanli Li, Xuehan Hu, Weijun Wang, Yuxuan Li, Hexiang Gong, Jianhui Xu, Lingting Huang, Liling Lu, Yongfan Zhang, Dianping Tang, Jibin Song
Summary: A facile formamide condensation and carbonization strategy was developed to fabricate metal-nitrogen-carbon nanozymes with peroxidase-like activities. The Fe1Co1-NC dual-atom nanozyme displayed the highest POD-like activity, attributed to the synergistic effect between the Fe and Co atom sites. Furthermore, the Fe1Co1 NC showed promising potential as a nanocatalytic therapeutic for inhibiting tumor growth.
Article
Chemistry, Physical
Jianze Wu, Bao Liu, Xiaoying Xia, Zhaoxin Wang, Yongfan Zhang, Shuping Huang
Summary: In this research, the properties of GaN monolayer, defective GaN monolayer with N vacancies (GaN-VN), and van der Waals heterostructures composed of them and graphene (GaN/graphene, GaN-VN/graphene) are systematically investigated using density functional theory. The calculations show that GaN transforms into a metal in the presence of nitrogen-vacancy defects, leading to improved lithium adsorption and electron motion. Additionally, the presence of the heterostructure and built-in electric field enhances electron and ion conductivity. These materials have higher maximum theoretical capacities compared to conventional graphite anode materials.
SURFACES AND INTERFACES
(2023)
Article
Chemistry, Physical
Shuang Ji, Yi Li, Yongfan Zhang, Wei Lin
Summary: This study investigates transition metal atoms supported on triazine-based graphite carbon nitride as catalysts for CO2 reduction. Four catalysts with low limiting potential for reducing CO2 to CH4 are selected. The activity mechanism suggests that catalysts with a negative d-band center and optimal positive charge can enhance the CO2 reduction performance.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shuang Ji, Yi Li, Yongfan Zhang, Wei Lin
Summary: In this study, a series of transition metal single-atom catalysts supported on triazine-based graphite carbon nitride were studied as CO2 reduction catalysts using density functional theory computations. Four highly active catalysts were selected and the activity mechanism was proposed. The results provide theoretical guidance for the rational design of efficient catalysts.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)