Article
Materials Science, Multidisciplinary
Yang He, Biyao Sun, Lai Jiang, Xinlan Li, Yuning Ma, Kexin Wang, Peng Han, Shaowei Jin
Summary: First-principles calculations were used to investigate the impact of Ag doping on SnO2 sensing of H2S. The results showed that Ag doping enhanced the sensing performance of SnO2 semiconductors, leading to an increased sensitivity to H2S and improved sensor response capabilities.
Article
Chemistry, Physical
Qidong Lin, Bin Jiang
Summary: The equilibration dynamics of hot oxygen atoms following the dissociation of O-2 on Pd(100) and Pd(111) surfaces were investigated using molecular dynamics simulations. The results showed that the initial molecular orientation and surface thermal fluctuation significantly influenced the overall post-dissociation dynamics.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Junjun Wang, Kangkai Yan, Weijiu Huang, Zhibin Lu
Summary: In this study, the oxygen adsorption on the surface of FeCrAl alloys was investigated using density functional theory. The results showed that Cr atoms are prone to interact with O atoms, and Al atoms transfer the most charge to O atoms, resulting in stable bonding. These findings contribute to the understanding of the oxidation resistance of FeCrAl alloys.
APPLIED SURFACE SCIENCE
(2024)
Article
Chemistry, Physical
Qiang Sun, Liping Sun, Yingnan Dou, Qiang Li, Na Li, Lihua Huo, Hui Zhao
Summary: The perovskite oxides SrFe1-xCuxO3-delta were evaluated as potential cathodes for intermediate temperature solid oxide fuel cells in this study. It was found that Cu doping affects the crystal structure and conductivity of the material, with SrFe0.7Cu0.3O3-delta showing the best catalytic performance for oxygen reduction reaction. The research also confirmed that introducing Cu reduces the formation energy of oxygen vacancies, providing favorable conditions for oxygen vacancy production in Cu-doped SrFeO3.
JOURNAL OF POWER SOURCES
(2021)
Article
Chemistry, Multidisciplinary
Yinghua Niu, Weirong Huo, Yuandong Yu, Wenjun Li, Yulin Chen, Weiqiang Lv
Summary: To lower the operating temperature and increase the durability of solid oxide fuel cells (SOFCs), there is increasing attention on developing cathode materials with good oxygen reduction reaction (ORR) activity in the intermediate temperature range (500-750 degrees C). Infiltrating catalysts on existing backbone materials has been proven to be an efficient method for constructing highly active and durable cathodes.
CHINESE CHEMICAL LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Tian Lan, Qi An
Summary: A novel artificial intelligence framework combining deep reinforcement learning techniques with density functional theory simulations has been developed to automate the search and evaluation of complex catalytic reaction networks. Demonstrated on the Haber-Bosch process, the framework shows outstanding capability in discovering complicated reaction paths.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Ceramics
Sai Peng, Yijie Chen, Yunping Jia, Shuanglin Hu, Xiaosong Zhou, Canhui Xu
Summary: The adsorption behavior of atomic oxygen and molecular O-2 on the 3C-SiC(1 1 0) surface was investigated using first-principles calculations. The results showed that atomic oxygen prefers to be adsorbed at the C top site with an adsorption energy of -1.95 eV. The most stable configuration for molecular O-2 adsorption is when it is trapped by the second nearest neighboring C and Si atoms, with an adsorption energy of -2.46 eV. All these adsorption configurations exhibit a high tendency to dissociate with dissociation barriers ranging from 0.09 to 0.19 eV.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Zhou Yongjun, Lu Zhe, Xu Shifeng, Yang Xu, Xu Dan
Summary: Solid oxide fuel cell (SOFC) is a promising clean energy technology with broad fuel sources and high energy conversion efficiency. The focus of current research is to reduce the working temperature and optimize cathode materials for oxygen reduction reaction. First principles provide a powerful tool for understanding reaction mechanisms and guiding the design of high-performance SOFC cathode materials.
RARE METAL MATERIALS AND ENGINEERING
(2023)
Article
Chemistry, Physical
Shijiu Liu, Zhikang Zhou, Jianmin Chen, Yu Fu, Canying Cai
Summary: The adsorption and dissociation of CO2 on perfect and oxygen-deficient gamma-Al2O3(1 0 0) were studied using first-principles calculations. It was found that CO2 molecules physically absorb at perfect gamma-Al2O3(1 0 0) without decomposition. However, in the presence of oxygen vacancies, CO2 can directly decompose or adsorb at adjacent Al sites and then rotate to the oxygen vacancy for decomposition. The charge transfer between CO2 and the surface was analyzed to understand the effect of oxygen deficiency on CO2 adsorption and decomposition. Overall, the presence of oxygen vacancies promotes CO2 activation and has practical importance in catalytic CO2 conversion and controlling oxidation processes.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Min Hu, Zhou Fan, Jian-yi Liu, Kun Zhang, Yang Wang, Chun-feng Yang
Summary: The study focused on the adsorption characteristics between graphene and silver, showing that metal element doping can enhance the interaction between the two. Of the different doping structures examined, W atom doping was found to be the most stable adsorption structure.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Faling Ling, Weidi Xia, Li Li, Xianju Zhou, Xu Luo, Qingzhou Bu, Jiacai Huang, Xiaoqing Liu, Wei Kang, Miao Zhou
Summary: Single-atom catalysts (SACs) have high atom utilization and excellent catalytic performance but face challenges in stability. Utilizing defect-free MoS2 monolayer in unconventional phase 1T' can effectively immobilize single TM atoms and screening out efficient ORR catalysts with low overpotential. Adsorption energy of ORR intermediate *OH and d-band center of supported TM adatoms are key factors for designing stable and high-performance SACs.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Muhammad Zeeshan, Qing-Yu Chang, Jun Zhang, Ping Hu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu
Summary: The catalytic properties of CeO2 catalyst for propane dehydrogenation were studied using density functional theory calculations, revealing a considerable Lewis acid-base interaction on the defective surfaces that enhances bond formation between adsorbates and the catalyst surface, resulting in increased surface reactivity.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Jose L. C. Fajin, Ana S. Moura, M. Natalia D. S. Cordeiro
Summary: The research investigates the impact of gold or silver microfacets on carbon monoxide oxidation, utilizing density functional theory and first-principles kinetic Monte Carlo simulations. The study suggests that CO oxidation preferably occurs on silver microfacets, with turnover frequencies (TOFs) reinforcing this conclusion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yongli Pei, Haocong Wang, Jian Gong, Zixiang Yan, Lanlan Xu, Xiaojuan Liu, Xiaochen Gao, Fanzhi Meng, Jian Meng
Summary: This study investigates the influence of Co and Hf co-doping on the performance of BaFeO3-delta based perovskite oxide as cathode materials for solid oxide fuel cells (SOFC). The results show that the co-doped material exhibits excellent catalytic activity, CO2 stability, and electrochemical performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Weihua Jia, Zhuonan Huang, Wen Sun, Le Wu, Lan Zheng, Yuqi Wang, Jianbing Huang, Xin Yang, Ming Lv, Lei Ge
Summary: In this study, Bi doping was found to be effective in improving the cathode materials for IT-SOFCs by enhancing oxygen vacancy generation energy and promoting electrochemical performance. The Bi3+ doping in LBSCFx cathode materials can accelerate oxygen transportation and increase oxygen reduction reaction sites, leading to significantly reduced polarization resistance and activation energy, ultimately improving the power density of the anode-supported single cells.
JOURNAL OF POWER SOURCES
(2021)
Article
Chemistry, Physical
Pengzhang Li, Bo Wei, Zhe Lu, Yanyan Wu, Yaohui Zhang, Xiqiang Huang
APPLIED SURFACE SCIENCE
(2019)
Article
Energy & Fuels
Xunhang Liu, Bo Wei, Ren Su, Chenguang Zhao, Dongmei Dai, Xiao Ma, Lingling Xu
Article
Chemistry, Physical
Dongmei Dai, Bo Wei, Ying Li, Xiao Ma, Shuang Liang, Shuo Wang, Lingling Xu
JOURNAL OF ALLOYS AND COMPOUNDS
(2020)
Article
Electrochemistry
Jingwei Li, Bo Wei, Xing Yue, Chaoxiang Su, Zhe Lu
ELECTROCHIMICA ACTA
(2020)
Article
Materials Science, Multidisciplinary
Xiao Ma, Bo Wei, Mengke Yuan, Jingwei Li, Shuang Liang, Yanyan Wu, Dongmei Dai, Lingling Xu
JOURNAL OF MATERIALS SCIENCE
(2020)
Article
Green & Sustainable Science & Technology
Chaoqi Wang, Zhe Lu, Jingwei Li, Zhiqun Cao, Bo Wei, Huan Li, Minghao Shang, Chaoxiang Su
Article
Materials Science, Multidisciplinary
Yanyan Wu, Ying Li, Zhe Lu, Lingling Xu, Bo Wei
JOURNAL OF MATERIALS SCIENCE
(2020)
Article
Nanoscience & Nanotechnology
Bo Lei, Dandan Xu, Bo Wei, Tengfeng Xie, Chunyu Xiao, Weiliang Jin, Lingling Xu
Summary: Constructing an α-Fe2O3/Fe3O4 heterojunction can effectively enhance the water oxidation performance of hematite photoanode, improving the overall efficiency of the photoelectrochemical water splitting process.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Yongjun Zhou, Zhe Lu, Jingwei Li, Shifeng Xu, Dan Xu, Bo Wei
Summary: This study investigated the electronic properties and structural stability of Nb-doped LaFeO3 oxide, as well as the adsorption of H-2 molecule on both clean and Nb-doped LFO surfaces through theoretical calculations. The results showed that Nb doping improved electrical conductivity and enhanced structural stability of orthorhombic LFO, providing a theoretical explanation for experimental observations. Additionally, Nb doping slightly enhanced the adsorption of H-2 molecule and facilitated the dissociation of H-2 to H atoms.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Yanyan Wu, Zijuan Xie, Ying Li, Zhe Lv, Lingling Xu, Bo Wei
Summary: Efficient OER electrocatalysts using earth-abundant elements are crucial for sustainable H-2 generation; this study reveals the dynamic surface reorganization of phosphides and the active phases that facilitate the OER process; the electrode exhibits high catalytic activity and stability in water oxidation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Engineering, Environmental
Yanyan Wu, Ying Li, Mengke Yuan, Hongru Hao, Xiaojiao San, Zhe Lv, Lingling Xu, Bo Wei
Summary: A self-supported Ni3S2/FeNi2S4 nanosheets material has been developed with dynamically structural reconstruction during electrolysis to determine the active species for OER and HER in water splitting, providing new perspectives for the rational design of bifunctional materials in energy devices.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Hongru Hao, Ying Li, Yanyan Wu, Zhe Wang, Mengke Yuan, Jipeng Miao, Zhe Lv, Lingling Xu, Bo Wei
Summary: In this study, FeOOH-decorated NiMoO4 nanowires were presented as OER pre-catalysts, with in-situ Raman spectroscopy revealing their rapid reconstruction process and highlighting the outstanding catalytic activity and stability of the reconstructed nanowires.
MATERIALS TODAY ENERGY
(2022)
Article
Chemistry, Physical
Yuan Gao, Xiqiang Huang, Zhe Wang, Mengke Yuan, Juntao Gao, Zhe Lv, Lingling Xu, Bo Wei
Summary: This study evaluates the electrochemical performance of SCT10 cathodes in the presence of Cr impurities. The results demonstrate that Cr impurities lead to significant performance degradation, especially in wet conditions. Morphological damages and the formation of SrCrO4 and Co3O4 secondary phases on the cathode surface contribute to the deterioration of oxygen reduction kinetics and cathode activity. The study highlights the importance of surface Sr segregation in Cr deposition and emphasizes the need for attention in practical applications in solid oxide fuel cells.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Review
Energy & Fuels
Lukman Ahmed Omeiza, Abdalla M. Abdalla, Bo Wei, Anitha Dhanasekaran, Yathavan Subramanian, Shammya Afroze, Md Sumon Reza, Saifullah Abu Bakar, Abul Kalam Azad
Summary: Nanostructured materials have unique structural characteristics that make them ideal for energy applications. The interest in nanostructured materials research comes from their increased electrical and thermal conductivity. Various synthesis techniques have been developed to design and synthesize nanostructured-electrocatalysts materials for energy generation and storage.
Article
Chemistry, Physical
Jingwei Li, Zhaoming Fu, Bo Wei, Chaoxiang Su, Xing Yue, Zhe Lu
JOURNAL OF MATERIALS CHEMISTRY A
(2020)
Article
Chemistry, Physical
Tianyu Chen, Zhibin Lu, Guangjin Zeng, Yongmin Xie, Jie Xiao, Zhifeng Xu
Summary: The study introduces a high-performance LSGM electrolyte-supported tubular DC-SOFC stack for portable applications, which shows great potential in developing into high-performing, efficient, and environmentally friendly portable power sources for distributed applications.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Wenbin Tong, Yili Chen, Shijie Gong, Shaokun Zhu, Jie Tian, Jiaqian Qin, Wenyong Chen, Shuanghong Chen
Summary: In this study, a three-dimensional porous NiO interface layer with enhanced anode dynamics is fabricated, forming a Schottky contact with the zinc substrate, allowing rapid and uniform zinc plating both inside and below the interface layer. The resulting NiO@Zn exhibits exceptional stability and high capacity retention.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Yafeng Bai, Kaidi Li, Liying Wang, Yang Gao, Xuesong Li, Xijia Yang, Wei Lu
Summary: In this study, a flexible zinc ion supercapacitor with gel electrolytes, porous alpha-MnO2@reduced graphene oxide cathode, and activated carbon/carbon cloth anode was developed. The device exhibits excellent electrochemical performance and stability, even at low temperatures, with a high cycle retention rate after 5000 cycles.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Anmol Jnawali, Matt D. R. Kok, Francesco Iacoviello, Daniel J. L. Brett, Paul R. Shearing
Summary: This article presents the results of a systematic study on the electrochemical performance and mechanical changes in two types of commercial batteries with different anode chemistry. The study reveals that the swelling of anode layers in batteries with silicon-based components causes deformations in the jelly roll structure, but the presence of a small percentage of silicon does not significantly impact the cycling performance of the cells within the relevant state-of-health range for electric vehicles (EVs). The research suggests that there is room for improving the cell capacities by increasing the silicon loading in composite anodes to meet the increasing demands on EVs.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Yohandys A. Zulueta, My Phuong Pham-Ho, Minh Tho Nguyen
Summary: Advanced atomistic simulations were used to study ion transport in the Na- and K-doped lithium disilicate Li2Si2O5. The results showed that Na and K doping significantly enhanced Li ion diffusion and conduction in the material.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Zongying Han, Hui Dong, Yanru Yang, Hao Yu, Zhibin Yang
Summary: An efficient phase inversion-impregnation approach is developed to fabricate BaO-decorated Ni8 mol% YSZ anode-supported tubular solid oxide fuel cells (SOFCs) with anti-coking properties. BaO nanoislands are successfully introduced inside the Ni-YSZ anode, leading to higher peak power densities and improved stability in methane fuel. Density functional theory calculations suggest that the loading of BaO nanoislands facilitates carbon elimination by capturing and dissociating H2O molecules to generate OH.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Suresh Mamidi, Dan Na, Baeksang Yoon, Henu Sharma, Anil D. Pathak, Kisor Kumar Sahu, Dae Young Lee, Cheul-Ro Lee, Inseok Seo
Summary: Li-CO2 batteries, which utilize CO2 and have a high energy density, are hindered in practical applications due to slow kinetics and safety hazards. This study introduces a stable and highly conductive ceramic-based solid electrolyte and a metal-organic framework catalyst to improve the safety and performance of Li-CO2 batteries. The optimized Li-CO2 cell shows outstanding specific capacity and cycle life, and the post-cycling analysis reveals the degradation mechanism of the electrodes. First-principles calculations based on density functional theory are also performed to understand the interactions between the catalyst and the host electrode. This research demonstrates the potential of MOF cathode catalyst for stable operation in Li-CO2 batteries.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Ganghua Xiang, Zhihuan Qiu, Huilong Fei, Zhigang Liu, Shuangfeng Yin, Yuen Wu
Summary: In this study, a CeFeOx-supported Pt single atoms and subnanometric clusters catalyst was developed, which exhibits enhanced catalytic activity and stability for the preferential oxidation of CO in H2-rich stream through synergistic effect.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Dimitrios Chatzogiannakis, Marcus Fehse, Maria Angeles Cabanero, Natalia Romano, Ashley Black, Damien Saurel, M. Rosa Palacin, Montse Casas-Cabanas
Summary: By coupling electrochemical testing to operando synchrotron based X-ray absorption and powder diffraction experiments, blended positive electrodes consisting of LiMn2O4 spinel (LMO) and layered LiNi0.5Mn0.3Co0.2O2 (NMC) were studied to understand their redox mechanism. It was found that blending NMC with LMO can enhance energy density at high rates, with the blend containing 25% LMO showing the best performance. Testing with a special electrochemical setup revealed that the effective current load on each blend component can vary significantly from the nominal rate and also changes with SoC. Operando studies allowed monitoring of the oxidation state evolution and changes in crystal structure, in line with the expected behavior of individual components considering their electrochemical current loads.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Chiara Cementon, Daniel Dewar, Thrinathreddy Ramireddy, Michael Brennan, Alexey M. Glushenkov
Summary: This Perspective discusses the specific power and power density of lithium-ion capacitors, highlighting the fact that their power characteristics are often underestimated. Through analysis, it is found that lithium-ion capacitors can usually achieve power densities superior to electrochemical supercapacitors, making them excellent alternatives to supercapacitors.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Weihao Wang, Hao Yu, Li Ma, Youquan Zhang, Yuejiao Chen, Libao Chen, Guichao Kuang, Liangjun Zhou, Weifeng Wei
Summary: This study achieved an improved electrolyte with excellent low-temperature and high-voltage performance by regulating the Li+ solvation structure and highly concentrating it. The electrolyte exhibited outstanding oxidation potential and high ionic conductivity under low temperature and high voltage conditions, providing a promising approach for the practical application of high-voltage LIBs.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Martin Bures, Dan Gotz, Jiri Charvat, Milos Svoboda, Jaromir Pocedic, Juraj Kosek, Alexandr Zubov, Petr Mazur
Summary: Vanadium redox flow battery is a promising energy storage solution with long-term durability, non-flammability, and high overall efficiency. Researchers have developed a mathematical model to simulate the charge-discharge cycling of the battery, and found that hydraulic connection of electrolyte tanks is the most effective strategy to reduce capacity losses, achieving a 69% reduction.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
M. Rodriguez-Gomez, J. Campo, A. Orera, F. de La Fuente, J. Valenciano, H. Fricke, D. S. Hussey, Y. Chen, D. Yu, K. An, A. Larrea
Summary: In this study, we analysed the operando performance of industrial lead cells using neutron diffraction experiments. The experiments revealed the evolution of different phases in the positive electrode, showed significant inhomogeneity of phase distribution inside the electrode, and estimated the energy efficiency of the cells.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Jiawei Liu, Chenpeng Wang, Yue Yao, Hao Ye, Yinglong Liu, Yingli Liu, Xiaoru Xu, Zhicong Chen, Huazheng Yang, Gang Wu, Libin Lei, Chao Wang, Bo Liang
Summary: The study focuses on utilizing double conductive Ni-pads as anode collectors in micro-tubular solid oxide fuel cells. The simulation results show excellent performance and stability of DCNPs, and also highlight the potential applications in various fields.
JOURNAL OF POWER SOURCES
(2024)
Article
Chemistry, Physical
Yang Wang, Kangjie Zhou, Lang Cui, Jiabing Mei, Shengnan Li, Le Li, Wei Fan, Longsheng Zhang, Tianxi Liu
Summary: This study presents a polyimide sandwiched separator (s-PIF) for improving the cycling stability of Li-metal batteries. The s-PIF separator exhibits superior mechanical property, electrolyte adsorption/retention and ion conductivity, and enables dendrite-free Li plating/stripping process.
JOURNAL OF POWER SOURCES
(2024)
