Article
Engineering, Environmental
Fanjun Kong, Guikai Zhang, Dajun Wu, Fei Sun, Shi Tao, Shengqi Chu, Bin Qian, Wangsheng Chu, Li Song
Summary: This study investigates the structural change of high-voltage spinel LiNi0.5Mn1.5O4 (LNMO) cathodes under a wide voltage range. It reveals a complex phase transformation process during deep discharge, resulting in structural distortion and capacity fading. These findings provide valuable insights into the performance degradation mechanism of spinel cathodes, contributing to the design of high-performance cathode materials for advanced lithium-ion batteries.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Analytical
Zhiying Chen, Kongqiang Ye, Minglin Li, Shuai Zhao, Jing Luo, Bo Wu
Summary: Tungsten-based materials show promise as anode materials for lithium-ion batteries, with the transformation between intercalation and conversion reactions depending on the number of inserted lithium atoms. Excellent stability of battery capacity was found in shallow charge-discharge, but not in deep charge-discharge.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Yao Wu, Bicheng Zhang, Jianhua Hou
Summary: A novel 2D graphene-like HBS oxide (h-B3O) was proposed to address the thermodynamically unstable configuration of borophene sheets, showing good thermal stability and potential as an anode material for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). The h-B3O monolayer exhibited high adsorption energies, low diffusion barriers, and suitable average open-circuit voltages, making it a promising candidate for LIBs/NIBs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Electrochemistry
Hsiu-Fen Lin, Ya-Ru Tsai, Chieh-Hsun Cheng, Si-Ting Cheng, De-Zhen Chen, Nian-Ying Wu
Summary: The study investigates the relationship between synthesis conditions using the coprecipitation method and the structural/electrochemical properties of LiCoMnO4. Doping with F element enhances the electrochemical performance of the material.
ELECTROCHIMICA ACTA
(2022)
Article
Physics, Applied
M. Debbichi, A. Mallah, M. Houcine Dhaou, S. Lebegue
Summary: By utilizing first-principles calculations, the CoS2 monolayer pentagonal structure was examined as a potential anode material for Li- and Na-ion batteries, showing excellent electrochemical properties and theoretical specific capacities.
PHYSICAL REVIEW APPLIED
(2021)
Article
Chemistry, Multidisciplinary
Shaoshuai Gao, Tingyu Zhao, Dongxu Wang, Jian Huang, Youlin Xiang, Yingjian Yu
Summary: This study used density functional theory (DFT) to investigate the adsorption and diffusion of Li and Na on Ge nanowires and their substrates. The findings showed that surface modification with one or two P atoms can reduce the adsorption energies, with the sidewall of the Ge nanowire modified by two P atoms being the most favorable for Li/Na adsorption. The diffusion pathways and energy barriers of Li/Na on the sidewall of Ge nanowires and the Ge substrate were studied using the nudged elastic band (NEB) method. The results suggest that the Ge nanowires can be used as anodes in lithium and sodium ion batteries. Additionally, the insertion of Li/Na into the Ge nanowires causes volume expansion and an increase in the average length of Ge-Ge bonds. This work contributes to the understanding of Li/Na adsorption and diffusion on nanowires with substrates, as well as the volume expansion caused by their insertion into the nanowires. It also provides guidance for designing Ge anodes for sodium ion batteries.
Article
Chemistry, Physical
Mengchun Pei, Zhiqiang Qi, Yuandong Wu, Dajiang Mei, Shaoguo Wen
Summary: A copper-doped lithium-ion battery anode material Cu0.5Ni0.5Co2O4 was successfully synthesized through hydrothermal synthesis and high-temperature calcination, with the assistance of metal-organic framework. The resulting material exhibited excellent electrochemical performance and high specific capacities, thanks to its unique structural features and ability to alleviate volume expansion issues during charge/discharge processes.
Article
Chemistry, Physical
Miaogen Chen, Yilian Dai, Taotao Li, Xiaofei Zhang, Can Li, Jing Zhang
Summary: In this work, the possibility of a semi-metallic bilayer boron structure as an anode material for lithium-ion batteries was investigated using first-principles calculations. The results showed that the Li32B88 structure had a theoretical storage capacity of 902 mAh g-1 and an open circuit voltage of 0.18-1.17 V. The material exhibited high structural stability with a small volume change ratio of 0.77% during the lithiation process. Moreover, the indirect diffusion barrier of lithium-ion was 0.47 eV, indicating a fast charge and discharge ability. The theoretical findings suggested that the semi-metallic bilayer borophene could be a potential anode material candidate for lithium-ion batteries.
Article
Engineering, Electrical & Electronic
Yaoyao Ma, Lu Lv, Yuwen Dai, Qinghua Zhou, Jinming Cheng, Huili Li, Wei Hu
Summary: This study systematically investigated the structure and electrochemical properties of Ti-doped LiMn2O4 through spin-polarized GGA + U calculations. The findings reveal that Ti doping stabilizes the spinel framework, increases unit cell volume, facilitates lithium ion diffusion, and enhances intercalation voltage. This provides insights into the microscopic mechanism of Ti-doping to improve the performance of LiMn2O4 as a cathode material and advances the development of lithium-ion batteries based on LiMn2O4.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xinghui Liang, Hun Kim, Hun-Gi Jung, Yang-Kook Sun
Summary: A Li-substituted, tunnel/spinel heterostructured cathode has been successfully synthesized in this study, with Li dopant acting as a pillar to inhibit unfavorable multiphase transformation and provide 3D Na+ diffusion channels for improved sodium storage performance and redox reaction kinetics.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Samira Ait Bahadou, Hamid Ez-Zahraouy
Summary: Rechargeable multivalent metal-ion batteries have great potential for future demands, with V2O3 identified as a promising negative electrode material for Mg/Al-ion batteries based on its calculated properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Ceramics
ChanQin Duan, Kanghui Tian, Xinglong Li, Dan Wang, Hongyu Sun, Runguo Zheng, Zhiyuan Wang, Yanguo Liu
Summary: This study synthesized high-entropy oxides with a spinel structure using a solid phase method and investigated their structure evolution and performance as electrode materials for lithium-ion batteries. The results showed that the high-entropy oxides displayed excellent cyclic stability and rate capability, with the incorporation of lithium contributing to the stabilization effect and improved lithium storage performances. The study provides a new strategy for designing high-entropy energy-storage materials and contributes to understanding the storage mechanism of HEOs.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Burcu Yilmaz, Minoru Otani, Tatsumi Ishihara, Taner Akbay
Summary: As part of the effort to develop energy storage technologies, dual-ion batteries (DIBs) or dual-carbon batteries (DCBs) are gaining interest due to their eco-friendly active materials. However, using carbon as the active material presents challenges related to capacity and stability. This study focuses on Ge-doped graphene as a novel cathode material for DCBs and utilizes density functional theory calculations to investigate its structural and electronic properties. The results show that Ge doping positively impacts the adsorption of PF6- anion on the cathode under both neutral and electrically biased conditions.
Article
Chemistry, Physical
Zhanjun Chen, Zhuohua Li, Yangxi Peng, Tao Wang, Hongbin Zhong, Chuanyue Hu, Ruirui Zhao
Summary: In this study, the relationship between the crystal geometry of LNMO materials and their electrochemical properties was investigated. It was found that LNMO-HP exhibited better rate capabilities, while LNMO-OH had superior cycling performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Zhanjun Chen, Zhuohua Li, Yangxi Peng, Tao Wang, Hongbin Zhong, Chuanyue Hu, Ruirui Zhao
Summary: The crystalline geometry of LNMO cathodes has a significant impact on their electrochemical properties, with LNMO-HP showing better rate capabilities but inferior cycling performance compared to LNMO-OH.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Condensed Matter
Tongwei Wu, Chao Ma, Pai Wang, Haitao Zhao, Yanning Zhang
Summary: In this study, the necessary feature for N-2 binding and activation on Ti defect-decorated titanium oxide is revealed to be the unsaturated-Ti with the orbital splitting of defect electron states. The activation of N-2 on the Ti-defect site is attributed to the elimination of the bonding orbital population in the conduction bands and the formation of * pi back-bonding in the valence bands. The synergy of Ti-defect and oxygen vacancy is found to promote N-2 reduction. This study is of great significance for the rational design of Ti-based nanomaterial electrocatalysts for artificial N-2 fixation.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Hongxian Liu, Pai Wang, Jinxiu Jiang, Gang Cheng, Tongwei Wu, Yanning Zhang
Summary: The unique structures of polynuclear MoxSy clusters make them promising candidates for HER catalysts. CeO2 support can interact strongly with various MoxSy clusters and form MoxSy/CeO2 hetero-structures with moderate HER activity. The CeO2 support regulates the electronic features of MoxSy clusters and plays a key role in H adsorption.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Environmental
Mingshan Wang, Anmin Peng, Jinxiu Jiang, Min Zeng, Zhenliang Yang, Junchen Chen, Bingshu Guo, Zhiyuan Ma, Bo Yu, Yanning Zhang, Xing Li
Summary: The transition metal selenite CoSeO3 single crystal nanoparticles show good performance as anode material for sodium ion batteries/capacitors. It exhibits stable Na+ storage capacity at high current density, as well as high energy density and good energy retention after long cycles. The formation of heterointerfaces between CoO and SeO2 during the charge/discharge process contributes to the enhanced sodium-ion storage.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Bing-Mei Liu, Wang-Ping Xu, Xia Long, Yan-Ning Zhang, Jue-Xian Cao
Summary: This study found that alkaline metal intercalation is an effective method for inducing structural phase transitions in layered MoS2. The researchers systematically investigated the impact of interlayer rotation angle and grain boundary on lithium intercalation concentration in bilayer MoS2. The results showed that interlayer rotation slightly increased lithium binding energy and diffusion energy barriers, while grain boundary significantly hindered lithium diffusion, resulting in low intercalation concentrations. These findings provide a fundamental understanding of the role of interlayer rotation and grain boundary in tuning alkaline metal intercalation concentrations in layered transition metal chalcogenides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Yuhong Ma, Tongwei Wu, Yu Jiao, Fan Wang, Bo Chen, Yichao Yan, Anjun Hu, Yinuo Li, Yuxin Fan, Miao He, Yin Hu, Yaoyao Li, Tianyu Lei, Yanning Zhang, Wei Chen, Ming Huang, Jun Zhu, Fei Li
Summary: Lithium-sulfur batteries have gained attention due to their low cost, high energy density, and environmental friendliness. However, the slow conversion of lithium polysulfides during charge and discharge processes hinders their rate performance and practical application. In this study, well-defined Ni single-atom catalysts embedded in porous nitrogen-doped graphitic carbons were synthesized to promote the conversion kinetics of lithium polysulfides and suppress the shuttle effect. Experimental results and theoretical calculations confirmed the effectiveness of these catalysts. The lithium-sulfur batteries showed stable cycling performance and high initial capacity.
Article
Chemistry, Multidisciplinary
Hongxian Liu, Changling Liu, Chao Ma, Dunhua Hong, Zhenxing Fang, Haitao Zhao, Tongwei Wu, Yanning Zhang
Summary: The oxidation states of Pt catalysts greatly impact the hydrogen evolution reaction (HER). In this study, Pt4+/2+/1+/0/2- states of Pt/CeO2 catalysts were systematically explored, and it was found that Pt2- showed the best adaptability for HER, providing guidance for Pt-based catalyst research in HER.
Article
Chemistry, Physical
Deju Zhang, Peng Jiang, Hong-Mei Huang, Yanning Zhang, Yan-Ling Li
Summary: In this study, the effects of hydrogenation-induced strain on the electronic and optical properties of single-layer h10-Si were systematically investigated. It was found that hydrogenation can trigger an electronic transition and continuously shift the light absorption peak of the material.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Weiwen Wang, Wei Geng, Lu Zhang, Zhenyang Zhao, Zhen Zhang, Tian Ma, Chong Cheng, Xikui Liu, Yanning Zhang, Shuang Li
Summary: Tuning the microenvironment and electronic structure of support materials is a crucial strategy in catalytic kinetics optimization. This study synthesized molybdenum oxycarbide supported Rh-clusters with modulated interstitial C-O microenvironments to enhance hydrogen evolution in water splitting. The apparent charge transfer from Rh to MoOC was observed, optimizing the electronic structure and improving hydrogen-evolving activity. The presence of interstitial C and O atoms in MoOC supports also played a vital role in the water dissociation reaction. The Rh/MoOC catalyst exhibited exceptional hydrogen-evolving activities, surpassing benchmark commercial Rh/C catalysts in both alkaline and acidic media.
Article
Physics, Multidisciplinary
Zhengdi Zha, Hongxian Liu, Pai Wang, Tingxi Chen, Yanning Zhang
Summary: Oxysulfide semiconductor Y2Ti2O5S2 (YTOS) is a new narrow band gap photocatalyst for visible light water splitting. This study investigates intrinsic defects in YTOS and reveals the formation of antisites and anion vacancies under experimentally favorable conditions. Oxygen vacancy (VO) in YTOS improves carrier separation efficiency and visible light absorption. This work provides new opportunities for achieving highly efficient water splitting performances.
Article
Chemistry, Physical
Jiawei Du, Shuaihu Jiang, Ruya Zhang, Pai Wang, Chao Ma, Ruijuan Zhao, Chunhua Cui, Yanning Zhang, Yijin Kang
Summary: Electrochemical production of H2O2 via 2e- ORR using Pd with Cu electrodeposition as model material shows promising potential in terms of safety, efficiency, and decentralization. The introduction of Cu promotes the production of H2O2 by stabilizing Pd-O and improving 2e- ORR activity according to spectroscopic analysis and computation. PdCu nanowire synthesis demonstrates high selectivity and production rate towards H2O2.
Article
Engineering, Electrical & Electronic
Xiaoling Li, Juexian Cao, Yanning Zhang
Summary: In this study, the transport properties of common groups (-CH3, -C6H5, -NH2, -OH) adsorbed on (7, 0)-CNT were systematically investigated using first-principles calculations. The results show that the adsorption of surface groups results in impurity states near the Fermi level, which limits the electrical transport properties and reduces the carrier mobility of CNTs. This research provides a valuable theoretical foundation for the fabrication of high-performance carbon-based sensor devices.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Xunfu Zhou, Meng Li, Pai Wang, Minfu Wu, Bei Jin, Jin Luo, Meifeng Chen, Xiaoqin Zhou, Yanning Zhang, Xiaosong Zhou
Summary: A non-noble metal photocatalyst of MoS2 nanodots anchored on P-doped g-C3N4 was constructed. The P-doped g-C3N4/MoS2 catalyst achieved efficient photocatalytic water splitting with a high hydrogen evolution rate of 121.7 μmol h-1 g-1. This work paves a new avenue for designing noble-metal-free photocatalysts for large-scale applications.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Yijuan Zheng, Ben Zhang, Tian Ma, Rui Yan, Wei Geng, Zhiyuan Zeng, Yanning Zhang, Shuang Li
Summary: This study employs a facile molten urea method to construct nitrided Rh nanoclusters supported on N-doped carbon (RhxN-NC), which exhibit optimized water bonding and splitting effects and excellent pH-universal hydrogen evolution reaction (HER) performance.
Article
Chemistry, Physical
Hongxian Liu, Chencheng Zhao, Hong Li, Xuelan Li, Xianfeng Mu, Dunhua Hong, Furu Zhong, Zhenxing Fang, Yanning Zhang
Summary: This study explores the possibility of CeO2-supported multi-nuclear NbxSy clusters for HER catalysis using the DFT method. The CeO2 support not only stabilizes the NbxSy clusters, but also acts as a highly efficient electron buffer to regulate the oxidation states of the anchored NbxSy clusters. The interaction between the NbxSy clusters and the CeO2 support reorganizes the electronic structures, leading to excellent HER catalytic performance.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Physical
Ronghua Li, Zhengdi Zha, Yanning Zhang, Minji Yang, Lihua Lin, Qian Wang, Takashi Hisatomi, Mamiko Nakabayashi, Naoya Shibata, Kazunari Domen, Yanbo Li
Summary: The photophysical properties that enable visible-light-driven overall water splitting in Y2Ti2O5S2 are investigated, and the presence of band-tail states is found to sustain a long carrier lifetime but may negatively affect photocatalytic activity.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
