Article
Mining & Mineral Processing
Yingchao Liu, Jianhua Chen, Yuqiong Li, Cuihua Zhao
Summary: This study investigates the adsorption behaviors of H2O and O-2 on the chalcopyrite surface using density functional theory (DFT). The results show that H2O preferentially adsorbs on the surface Fe atoms, while the most stable adsorption of O-2 occurs on the hollow Fe-Fe site.
INTERNATIONAL JOURNAL OF MINING SCIENCE AND TECHNOLOGY
(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
Chemistry, Inorganic & Nuclear
Li Ming-Yang, Li Jia-Yu, Wu Miao-Miao, Wang Xiao-Lin
Summary: This study systematically investigated the adsorption behavior, sites, energy, and electronic structure of CO2 on the CaO(100) surface using density functional theory calculations. The research found that both chemical and physical adsorption can occur, with low-coordinated bidentate ligands being more stable than tridentate ligands.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Bin Li, Hongqiang Chen, Jisheng Feng, Qiao Ma, Junhong Chen, Bo Ren, Shu Yin, Peng Jiang
Summary: The hydration reaction has a significant impact on the quality and performance of MgO-based products, and the problem lies in the surface hydration of MgO. By studying the adsorption and reaction of water molecules on the surface of MgO, the root cause of the problem can be understood.
Article
Chemistry, Physical
Lei Zhang, Mu He, Wenguang Hu, Hongfeng Ge
Summary: This manuscript explores the molecularly modified halide perovskite films using a combination of machine learning, photoelectrochemical experiments, and first-principles calculations. The study comprehensively evaluates the optoelectronic properties of the molecularly engineered perovskite surfaces in aqueous solution. The results provide chemical insights and reveal the effects of the molecular modifier and water molecule on the optoelectronic properties.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Wenya Zhai, Lanwei Li, Mengmeng Zhao, Qiuyuan Hu, Jingyu Li, Gui Yang, Yuli Yan, Chi Zhang, Peng-Fei Liu
Summary: In this study, the lattice dynamical and thermal transport mechanism of a new energetically stable 2D Ga2O3(100) was investigated using density functional theory, and it was found to have an extremely low thermal conductivity. This finding is of great significance for the field of thermal management as it provides replaceable materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Zhaolong Sun, Gao Nan
Summary: The structural and electronic properties of boron and nitrogen coterminated diamond surface with various B/N ratios were investigated. The results showed that the diamond surface characteristics changed with increasing B/N ratio and B and N related surface states were introduced into the bandgap region of bulk diamond.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Huijun Kong, Pengfei Ma, Wei Zhang, Meng Jia, Wei Song
Summary: NH3 is an important chemical that can be used as a feedstock, fertilizer and carrier. The technology of NH3 synthesis by electrochemical nitrogen reduction has gained attention. The development of electrocatalysts with high activity and stability is crucial for the nitrogen reduction reaction. Fe, a constituent element of nitrogenase, was studied as a catalyst and its properties were enhanced by doping noble metal atoms. The Ir-doped Fe(100) showed the highest catalytic activity and could inhibit hydrogen evolution reaction.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Xilin Zhang, Xiaodong Li, Weichao Wang, Zongxian Yang
Summary: Electrolysis of water for hydrogen production is a clean and sustainable method, where the oxygen evolution reaction plays a key role. The attachment of iron phthalocyanine to graphene improves its OER activity by enhancing electron transfer. Various graphene substrates have different effects on the OER activity of iron phthalocyanine, with defective graphene showing the most promotion.
Article
Materials Science, Multidisciplinary
Yonghao Chen, Zhixiao Liu, Dong Wang, Yi Zhao
Summary: In this study, the behavior of oxygen in ω-Zr was investigated using the first-principles approach. The effects of vacancy and alloying elements (Nb, Sn) on the behavior of oxygen in ω-Zr were examined. The results showed that oxygen preferred to occupy octahedral interstitial positions with a formation energy of -5.96 eV in ω-Zr. A vacancy reduced the formation energy of oxygen in a tetrahedral interstitial position. Nb and Sn decreased the formation energy of oxygen in the octahedral interstitial position by 6.16 eV and 5.08 eV, respectively. Furthermore, oxygen was found to be less prone to form clusters in ω-Zr and tended to independently occupy interstitial positions. Additionally, a single vacancy further reduced the binding energy between oxygen atoms.
Article
Chemistry, Physical
Anum Shahid Malik, Lisa A. Fredin
Summary: Photocatalytic water splitting using rutile (100) surfaces as photocatalyst for water oxidation was systematically studied using density functional theory. The highest stability and activity were observed on fully covered (100) surfaces and surfaces with oxygen vacancies in the first two sublayers of the slab. The lowest overpotential for oxygen evolution was found on a reduced rutile (100) surface with a vacancy in the second subsurface oxygen layer, while the oxygen covered surface had a higher overpotential. The rate-limiting step in both cases was the transfer of a proton from a surface adsorbed OH to the electrolyte.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
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
Chemistry, Physical
Ravanny W. M. Komalig, Ganes Shukri, Mohammad K. Agusta, Adhitya G. Saputro, Afriyanti Sumboja, Ahmad Nuruddin, Hermawan K. Dipojono
Summary: This study investigates the insertion and diffusion mechanisms of Li in cerium oxide using first-principles calculations. The results show that highly reduced CeO2 has a lower Li diffusion barrier, suggesting the importance of using highly reduced and O-poor CeO2 as a coating material for lithium-ion batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Anqi Yang, Jiaolian Luo, Zhenyu Xie
Summary: The graphene/ZnV2O6(001) heterojunction, modified by graphite, shows potential in improving CO2 reduction efficiency through optimized energy band structure and charge transfer to inhibit carrier recombination. The good combination of ZnV2O6(001) and graphene enhances charge transfer and photocatalytic efficiency under visible light irradiation, providing a basis for designing vanadate-based semiconductor heterostructures in photocatalysts and solar cells.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Materials Science, Multidisciplinary
Ayseguel Ozlem Karacaoglu, Murat Durandurdu
Summary: The amorphous form of silicon tetraboride is found energetically more favorable than the crystal form. Si atoms tend to structure in higher coordinated motifs in the amorphous configuration compared to the crystal.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Energy & Fuels
Jiaming Yang, Junkai Wang, Lei Fu, Ke Wu, Zhengrong Liu, Kai Wu, Jun Zhou
Summary: The fiber-structured YCF-GDC composite oxide synthesized through modified electrospinning technique shows promising features as a highly active cathode for intermediate-temperature solid oxide fuel cells (IT-SOFCs) with relatively low resistance at 550 degrees C, offering potential for future applications.
Article
Materials Science, Composites
Beibei Jia, Yuqing Chen, Chengxiang Chen, Yongfei Li, Wanli Ma, Xuzheng Zhang, Jun Zhou, Yang Wang, Yingye Jiang, Kai Wu
Summary: This study investigated the charge injection and dissipation in graphene oxide/epoxy resin composite using Kelvin probe force microscopy, revealing that charges are more easily injected and dissipated faster in GO/EP composite, with electrons diffusing more rapidly than holes in the material. The faster charge injection and dissipation in GO/EP composite are attributed to the higher conductivity of the GO filler compared to pure epoxy resin.
JOURNAL OF COMPOSITE MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Beibei Jia, Jun Zhou, Yuqing Chen, Zepeng Lv, Haomin Guo, Zixuan Zhang, Zihe Zhu, Haoyu Yu, Yang Wang, Kai Wu
Summary: This study investigates the charge transport behavior in epoxy composites with different interface structures using in situ Kelvin probe force microscopy. It is found that the interface between Al2O3 and epoxy is prone to accumulate negative charges and introduce shallow traps, while positive charges are present around bubbles and impede charge migration.
Article
Nanoscience & Nanotechnology
Yuqing Chen, Jun Zhou, Yongfei Li, Chengxiang Chen, Beibei Jia, Haomin Guo, Zixuan Zhang, Kai Wu
Summary: This study investigates the conductivity and dielectric constant of polymer-based composites containing BaTiO3 particles embedded in a polyvinylidene fluoride (PVDF) matrix. The results show that the conductivity and dielectric constant increase with the increase in BaTiO3 filler content. The charge injection and dissipation behavior at the nanointerface of the composite follow the exponential law. The strong interfacial polarization between the BaTiO3 particles and the PVDF matrix is found to play a crucial role in the dielectric properties.
ACS APPLIED NANO MATERIALS
(2022)
Article
Energy & Fuels
Junkai Wang, Lei Fu, Jiaming Yang, Zhengrong Liu, Jun Zhou, Jae-ha Myung, Kai Wu
Summary: The PBMRu layered double perovskite is transformed into a high-activity electrode for symmetrical solid oxide fuel cells by incorporating Ru/RuO2 catalysts. The optimized PBMRu with in-situ grown Ru/RuO2 catalysts exhibits excellent electrical conductivity and output performance, making it a promising candidate for high-performance SSOFC applications.
Article
Chemistry, Multidisciplinary
Yushuan Gao, Yindong Wang, Chengxiang Chen, Jun Zhou, Yonghong Cheng, Le Shi
Summary: In this work, a new heating/rehydrating and gas-pushing method is developed to successfully exfoliate Montmorillonite (MMT) into nanosheets with high aspect ratios. The exfoliation performance can be tuned by changing the pretreatment temperature and pH value of the hydrogen peroxide solution. This simple and low-cost method holds promise for mass production of high aspect ratio MMT nanosheets and can promote their application in various fields.
Article
Chemistry, Multidisciplinary
Lei Fu, Jun Zhou, Qinyuan Deng, Jiaming Yang, Qinghao Li, Zihe Zhu, Kai Wu
Summary: Efficient catalysts for the oxygen evolution reaction (OER) are critical for clean energy conversion and storage. In this study, a new heterostructure electrocatalyst consisting of Sr0.9Ce0.05Fe0.95Ru0.05O3 fibers hybridized with in situ grown RuO2 nanoparticles showed optimized OER activity with low overpotential, attributed to the improved electron transfer and OER kinetics at the heterostructure interface.
Article
Chemistry, Physical
Chengxiang Chen, Zhenyu Wang, Bo Zhang, Zixuan Zhang, Jinying Zhang, Yonghong Cheng, Kai Wu, Jun Zhou
Summary: In this work, a noncontact and spatially resolved method based on Kelvin probe force microscopy (KPFM) was used to investigate the dielectric screening characteristics of black phosphorus (BP) and violet phosphorus (VP) as a function of thickness. The dielectric constants of VP and BP flakes were found to increase monotonically and then saturate to the bulk value, consistent with first-principles calculations. The dielectric screening in VP exhibited a weaker dependence on the number of layers, which could be attributed to strong interlayer coupling resulting from strong electron orbital overlap between adjacent layers of VP.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Qiankai Zhang, Yang Wang, Yonggang Jia, Wenchao Yan, Qinghao Li, Jun Zhou, Kai Wu
Summary: Cation-anion co-doping of CaTiO3 perovskites has been shown to enhance photocatalytic performance. In this study, (La/Ce-N/S) co-doped CaTiO3 models were investigated using first-principles calculations. The results showed that (La-S)-doped CaTiO3 with a doping ratio of 0.25 exhibited superior photocatalytic properties due to its narrow band gap, fast carrier mobility, and strong ability to absorb visible light. The introduction of intermediate energy levels by La and Ce also facilitated electron transition. These findings provide theoretical insights for discovering excellent photocatalytic CaTiO3 perovskites.
Article
Chemistry, Applied
Zhengrong Liu, Jun Zhou, Yueyue Sun, Xiangling Yue, Jiaming Yang, Lei Fu, Qinyuan Deng, Hongfei Zhao, Chaofan Yin, Kai Wu
Summary: In this study, Ni-doped layered perovskite oxides (La4Srn_4)0.9Ti0.9nNi0.1nO3n+2 with different values of n (5, 8, and 12) were investigated as catalysts for CO2 electrolysis. It was found that Ni doping significantly enhanced the electrochemical activity by increasing oxygen vacancies and providing more active sites. The results showed that the activity of the LSTNn cathodes could be manipulated by controlling the n number and Ni exsolution, with LSTN8 demonstrating the highest activity for CO2 electrolysis at 800℃ and 2.0 V.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Lu Gao, Yuqi Chen, Zepeng Lv, Jun Zhou, Kai Wu
Summary: In this study, the charge distribution of the electric double layer (EDL) at the oil-paper interface is probed using Kelvin probe force microscopy (KPFM). It is found that the additive 3-amino-2,4-triazole (ATA) can tune the charge distribution of EDL, leading to a decrease in charge accumulation at the oil-paper interface and an increased charge mobility in oil-paper insulation.
Article
Chemistry, Multidisciplinary
Jun Zhou, Zihe Zhu, Qinghao Li, Qiankai Zhang, Zhengrong Liu, Qinyuan Deng, Zilin Zhou, Cunxin Li, Lei Fu, Jiacheng Zhou, Haonan Li, Kai Wu
Summary: Metal-semiconductor heterostructured catalysts have received great attention for their unique interfacial characteristics and superior catalytic performance. This study presents a simple method for the exsolution of alloying FeNi3 nanoparticles in a metal-semiconductor heterostructure through dielectric blocking discharge plasma. The resulting FeNi3 -CTNF catalyst exhibits outstanding catalytic activity for the photothermal reverse water gas shift reaction, with a significantly higher CO yield and selectivity compared to pure CaTiO3. The superior catalytic activity is attributed to several factors, including the narrow band gap, photogenerated electron migration, and abundant surface oxygen vacancies. This work provides insights into the development of metal-semiconductor heterostructured catalysts for photothermal CO2 reduction.
Article
Chemistry, Multidisciplinary
Lei Fu, Jun Zhou, Zilin Zhou, Bing Xiao, Nithima Khaorapapong, Yunqing Kang, Kai Wu, Yusuke Yamauchi
Summary: Efficient and durable electrocatalysts made from nanosized nonprecious-metal-based materials have gained attention for their potential use in the oxygen evolution reaction (OER). In this study, CoP nanoparticles enclosed within a CoFeP shell (CoP/CoFeP) were fabricated. The CoFeP shell with a mesoporous structure allows for effective mass transport, abundant active sites, and accessibility of the hybrid interfaces between CoP and CoFeP. As a result, the encapsulated CoP/CoFeP nanocubes demonstrate excellent OER catalytic activity, outperforming reference hollow CoFeP nanocubes and commercial RuO2. Experimental characterization and theoretical calculations indicate that the CoP/CoFeP structure with a Fe-doped shell facilitates electronic interactions between CoP and CoFeP, and promotes structural reconstruction, exposing more active sites and enhancing the OER performance. This study aims to inspire further research on nonprecious-metal catalysts with tailored nanostructures and electronic properties for the OER.
Article
Chemistry, Physical
Bo Zhang, Zhenyu Wang, Chengxiang Chen, Mengyue Gu, Jun Zhou, Jinying Zhang
Summary: In this study, the electromechanical behavior of violet phosphorene (vP) nanoflakes was investigated experimentally and theoretically. The results showed that vP exhibited different morphologies and properties under different loads and bias voltages. Theoretical analysis based on specific heat capacity and conductivity provided insights into the electromechanical behavior of vP nanoflakes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Energy & Fuels
Junkai Wang, Lei Fu, Jiaming Yang, Zhengrong Liu, Jun Zhou, Jae-ha Myung, Kai Wu
Summary: By introducing Ru/RuO2 catalysts through in situ growth, PBMRu is transformed into a highly active electrode for symmetrical solid oxide fuel cells (SSOFCs) and demonstrates excellent electrochemical properties.
