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Defence Technology（防务技术） 2024年第1期31卷 262-270页

作者： Xiurong Yang Chi Zhang Wujing Jin Zhaoqi Guo Hongxu Gao Shiyao Niu Fengqi Zhao Bo Liu Haixia Ma Xi'an Key Laboratory of Special energy Materials School of Chemical EngineeringNorthwest UniversityXi'an710069China Science and Technology on Combustion and Explosion Laboratory Xi'an Modern Chemistry Research InstituteXi'an710065China Rocket Force University of Engineering Xi'an 710025China

Traditional selection of combustion catalysis is time-consuming and *** calculation is expected to resolve this *** adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3,since HMX and O are key substances in decomposition *** the relationship between the adsorption energy of HMX,O on metal oxides(TiO_(2),Al_(2)O_(3),PbO,CuO,Fe_(2)O_(3),Co_(3)O_(4),Bi_(2)O_(3),NiO)and experimental T30 values(time required for the decomposition depth of HMX to reach 30%)was depicted as volcano ***,the T30 values of other metal oxides was predicted based on their adsorption energy on volcano plot and validated by previous experimental ***,the adsorption energy of HMX on ZrO_(2)and MnO_(2)was predicted based on the linear relationship between surface energy and adsorption energy,and T30 values were estimated based on volcano *** apparent activation energy data of HMX/MgO,HMX/SnO_(2),HMX/ZrO_(2),and HMX/MnO_(2)obtained from DSC experiments are basically consistent with our predicted T30 values,indicating that it is feasible to predict the catalytic activity based on the adsorption calculation,and it is expected that these simple structural properties can predict adsorption energy to reduce the large quantities of computation and experiment cost.

关键词： Density functional theory HMX Metal oxides adsorption energy Activation energy

Oxygen‑Defect Enhanced Anion adsorption energy Toward Super‑Rate and Durable Cathode for Ni–Zn Batteries

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Nano-Micro Letters 2021年第11期13卷 128-141页

作者： Jia Yao Houzhao Wan Chi Chen Jie Ji Nengze Wang Zhaohan Zheng Jinxia Duan Xunying Wang Guokun Ma Li Tao Hanbin Wang Jun Zhang Hao Wang Hubei Key Laboratory of Ferro and Piezoelectric Materials and Devices School of Microelectronics and Faculty of Physics and Electronic ScienceHubei UniversityWuhan 430062People’s Republic of China CAS Key Laboratory of Design and Assembly of Functional Nanostructures and Fujian Provincial Key Laboratory of NanomaterialsFujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002People’s Republic of China Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials Xiamen Institute of Rare Earth MaterialsHaixi InstituteChinese Academy of SciencesXiamen 361021People’s Republic of China

The alkaline zinc-based batteries with high energy density are becoming a research ***,the poor cycle stability and low-rate performance limit their wide ***,ultra-thin CoNiO2 nanosheet with rich oxygen defects anchored on the vertically arranged Ni nanotube arrays(Od-CNO@Ni NTs)is used as a positive material for rechargeable alkaline Ni–Zn *** the highly uniform Ni nanotube arrays provide a fast electron/ion transport path and abundant active sites,the Od-CNO@Ni NTs electrode delivers excellent capacity(432.7 mAh g^(−1))and rate capability(218.3 mAh g^(−1) at 60 A g^(−1)).Moreover,our Od-CNO@Ni NTs//Zn battery is capable of an ultra-long lifespan(93.0%of initial capacity after 5000 cycles),extremely high energy density of 547.5 Wh kg^(−1) and power density of 92.9 kW kg^(−1)(based on the mass of cathode active substance).Meanwhile,the theoretical calculations reveal that the oxygen defects can enhance the interaction between electrode surface and electrolyte ions,contributing to higher *** work opens a reasonable idea for the development of ultra-durable,ultra-fast,and high-energy Ni–Zn battery.

关键词： Ni-Zn battery Oxygen defect Nanotube array CoNiO2 nanosheet adsorption energy

adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

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National Science Review 2018年第3期5卷 327-341页

作者： Youwei Wang Wujie Qiu Erhong Song Feng Gu Zhihui Zheng Xiaolin Zhao Yingqin Zhao Jianjun Liu Wenqing Zhang State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics Chinese Academy of Sciences Materials Genome Institute Shanghai University

energy storage technologies, such as fuel cells, ammonia production and lithium–air batteries, are important strategies for addressing the global challenge of energy crisis and environmental *** overpotential as a direct criterion, we illustrate in theory and experiment that the adsorption energies of charged species such as Li~++e~-and H~++e~-are a central parameter to describe catalytic activities related to electricity-in/electricity-out efficiencies. The essence of catalytic activity is revealed to relate with electronic coupling between catalysts and charged species. Based on adsorption energy, some activity descriptors such as d-band center, e-electron number and charge-transfer capacity are further defined by electronic properties of catalysts that directly affect interaction between catalysts and charged species. The present review is helpful for understanding the catalytic mechanisms of these electrocatalytic reactions and developing accurate catalytic descriptors, which can be employed to screen high-activity catalysts in future high-throughput calculations and experiments.

关键词： activity descriptors electrocatalysts adsorption energy energy storage applications overpotential

Construction of Ni single-atom coordinated with doped N and S elements for mild hydrogenation of methyl acrylate to methyl propionate

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Nano Research 2025年第1期18卷 217-224页

作者： Taolue Sun Chen Jian Gang Wang Hui Zhao Guoliang Zhang Zengxi Li Chunshan Li State Key Laboratory of Mesoscience and Engineering CAS Key Laboratory of Green Process and EngineeringBeijing Key Laboratory of Ionic Liquids Clean ProcessInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China Huizhou Institute of Green energy and Advanced Materials Huizhou 516081China Advanced energy Science and Technology Guangdong Laboratory Huizhou 516081China

Although the nickel-based catalyst is able toexhibit comparative catalytic activity to noble metal formethyl acrylate hydrogenation,it requires strict reactioncondition,which can be improved by regulation ofcoordination *** this study,we constructed akind of Ni single-atom coordinated with N and S(Ni-NSC)through the pyrolysis of organic Ni-based precursors at600℃.The existence and fine structure of Ni single-atom were confirmed by the spherical electron microscopicobservation in combination with the X-ray absorption spectroscopy(XAS)*** addition,the catalytichydrogenation assessment suggested that the as-prepared Ni-NSC catalyst exhibited higher activity and stability than theNi/NSC supported catalyst prepared by incipient wetness impregnation *** remarkable catalytic activity was dueto the high dispersion and density of Ni single-atom and weak adsorption energy of intermediates on these Ni sites.

关键词： methyl acrylate mild hydrogenation Ni single-atom coordination environment adsorption energy

Hierarchical polypyrrole@cobalt sulfide-based flexible on-chip microsupercapacitors with ultrahigh energy density for selfcharging system

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Nano Research 2023年第1期16卷 555-563页

作者： Yan Zhao Jihua Zheng Jing Yang Wenjie Liu Fen Qiao Jiabiao Lian Guochun Li Tao Wang Jiangwei Zhang Limin Wu College of energy Material and Chemistry College of Chemistry and Chemical EngineeringInner Mongolia UniversityHohhot 010021China Institute for energy Research School of Energy&Power EngineeringJiangsu UniversityZhenjiang 212013China Department of Materials Science Fudan UniversityShanghai 200433China Key Laboratory of Power Station energy Transfer Conversion and System Ministry of EducationNorth China Electric Power UniversityBeijing 102206China

Herein,we prepare the unique hierarchical polypyrrole@cobalt sulfide(PPy-hs@CoS)hollow sphere-based nanofilms as interdigitated electrodes for flexible on-chip micro-supercapacitors(MSC).Benefiting from the excellent flexibility and high electrical conductivity of PPy-hs combined with the great electrochemical activity of CoS,such PPy-hs@CoS composite material can not only inhibit the volume expansion of PPy but also promote the diffusion of the electrolyte *** PPy-hs@CoS filmbased electrode delivers a greatly improved specific capacitance and small *** functional theory calculations infer that OH−prefers to bind to PPy on CoS@PPy and confirms the synergistic effect of each component for enhanced reaction kinetics.A quasi-solid-state on-chip flexible asymmetric MSC based on PPy-hs@CoS and activated carbon(AC)microelectrodes exhibits large areal-specific capacitance(131.9 mF/cm2 at 0.3 mA/cm2),ultrahigh energy density(0.041 mWh/cm2@0.224 mW/cm2 and 25.6 mWh/cm3@140.6 mW/cm3),and long cycle *** demonstrate the possibility to scale up the PPy-hs@CoS nanofilm microelectrode by arranging two of our asymmetric MSC in series and parallel connections,which respectively increase the output voltage and current.A self-charging system by connecting our asymmetric MSCs with a piece of commercial solar cells is developed as a potential possible mode for future highly durable and high-voltage integrated electronics.

关键词： polypyrrole cobalt sulfide adsorption energy on-chip micro-supercapacitor self-charging device

Coupling interface constructions of FeOOH/NiCo_(2)S_(4)by microwave-assisted method for efficient oxygen evolution reaction

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Rare Metals 2023年第6期42卷 1847-1857页

作者： Ming-Liang Guo Zhi-Yu Wu Miao-Miao Zhang Zi-Jian Huang Ke-Xi Zhang Bing-Rong Wang Jin-Chun Tu State Key Laboratory of Marine Resource Utilization in the South China Sea College of Materials Science and EngineeringHainan UniversityHaikou570228China School of Science Hainan UniversityHaikou570228China

The oxygen evolution reaction(OER) with slow kinetics is the rate-limiting step of electrochemical water splitting.A reasonable construction of interface nanostructures is the key to improving the OER efficiency and durability of non-noble metal *** this study,a FeOOH/NiCo_(2)S_(4) core-shell nanorod array with abundant heterogeneous interfaces and high density of active sites was successfully prepared by a microwave-as sis ted *** research and theoretical calculations show that the abundant strong coupling Ni/Co-S-Fe interface helps in adjusting the electronic structure of the material surface,optimizing the adsorption energy of the intermediate,and realizing an efficient catalytic *** as-synthesized FeOOH/NiCo_(2)S_(4)/NF composite electrode exhibited lower overpotential(198 mV) and Tafel slope(62 mV·dec^(-1)) at a current density of 10 mA·cm^(-2)and excellent stability(approximately 100% retention after100 h) than the NiCo_(2)S_(4)/nickel foam(NF).In conclusion,constructing heterojunctions with complementary active materials is an effective strategy to design efficient and robust OER electrocatalysts.

关键词： Transition metal sulfides FeOOH Interface structure adsorption energy Oxygen evolution

An active learning workflow for predicting hydrogen atom adsorption energies on binary oxides based on local electronic transfer features

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Green energy & Environment 2024年第10期9卷 1489-1496页

作者： Wenhao Jing Zihao Jiao Mengmeng Song Ya Liu Liejin Guo International Research Center for Renewable energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityShaanxi710049Xi'anChina Department of energy and Power Engineering Shandong University of TechnologyZibo255000ShandongChina

Machine learning combined with density functional theory(DFT)enables rapid exploration of catalyst descriptors space such as adsorption energy,facilitating rapid and effective catalyst ***,there is still a lack of models for predicting adsorption energies on oxides,due to the complexity of elemental species and the ambiguous coordination *** work proposes an active learning workflow(LeNN)founded on local electronic transfer features(e)and the principle of coordinate rotation *** accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures,LeNN mitigates abrupt feature changes due to different element types and clarifies coordination *** a result,it enables the prediction of^(*)H adsorption energy on binary oxide surfaces with a mean absolute error(MAE)below 0.18 ***,we incorporate local coverage(θ_(l))and leverage neutral network ensemble to establish an active learning workflow,attaining a prediction MAE below 0.2 eV for 5419 multi-^(*)H adsorption *** findings validate the universality and capability of the proposed features in predicting^(*)H adsorption energy on binary oxide surfaces.

关键词： Machine learning adsorption energy Binary oxide Electron transfer Active learning

Effect of rare-earth doping on adsorption of carbon atom on ferrum surface and in ferrum subsurface:A first-principles study

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Journal of Rare Earths 2021年第9期39卷 1144-1150页

作者： Yang Yang Xiang Zhou Faqing Pan Zuju Ma Rongjian Sa Jun Zheng Qimin Wang Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Ministry of Education) Research Center of Modem Surface and Interface EngineeringAnhui University of TechnologyMaanshan 243002China School of Materials Science and Engineering Anhui University of TechnologyMaanshan 243002China Institute of Oceanography Ocean CollegeMinjiang UniversityFuzhou 350108China School of Electromechanical Engineering Guangdong University of TechnologyGuangzhou 510006China

The adsorption of carbon atom on Fe surface and in Fe subsurface with and without rare earth(La and Ce)substitution in the surface layer and subsurface layer was studied by first-principles *** carbon atom is predicted to adsorb at hollow and long bridge site on Fe(100)and Fe(110),***,the carbon atom shifts to occupy preferentially hollow site on both Fe(100)and Fe(110)with rare earth atom doping at surface *** lower adsorption energies involved with stronger adsorption abilities were obtained for carbon atoms on Fe surface with rare earth doping at surface layer,which was determined by the electronic structure of the surface *** La atom was pulled out the surface after carbon adsorption due to strong interaction of La-C,which is consistent with the more charge *** the subsurface region,the carbon atom prefers to occupy at octahedral site with rare earth doping at surface layer in Fe *** strong adsorption energies of the carbon atoms on Fe surface and in Fe subsurface with rare earth pose relevant insights into the interaction between carbon and rare earth,which helps to understanding the influence mechanism of rare earth in carburizing.

关键词： Carburizing Rare earth First-principles adsorption energy Electronic structure

Tuning electronic structure of Ni_(3)S_(2) with tungsten doping for high-performance electrooxidation of 5-hydroxymethylfurfural

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Science China Chemistry 2023年第12期66卷 3636-3644页

作者： Shuangyue Wang Ganceng Yang Yanqing Jiao Yue Liu Chungui Tian Aiping Wu Haijing Yan Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education of the People’s Republic of ChinaHeilongjiang UniversityHarbin 150080China

Electrooxidation of the biomass derivative 5-hydroxymethylfurfural (HMF) is a highly promising approach for attaining versatile value-added chemicals (e.g.,2,5-furandicarboxylic acid,FDCA).Ni-based sulfides are promising electrocatalysts for HMF electrooxidation reaction (HMFOR).However,the HMFOR activity of Ni-based catalysts is far from satisfactory due to the unfavorable adsorption of HMF and OH^(*).Herein,we propose controlled W doping to effectively modify the electronic configuration of nanostructured Ni_(3)S_(2) to manipulate adsorption of HMF and OH^(*),for efficiently converting HMF into *** and theoretical calculations indicate the incorporation of high-valence W results in the upshift of d-band center of Ni_(3)S_(2),which facilitates the adsorption and dissociation of water to produce more OH^(*).Meanwhile,the high-valence W has strong electron-withdrawing ability and attracts electrons from Ni,leading to the elevated Ni valence,which is beneficial to optimizing the adsorption energy of *** concurrently contribute to the superb HMFOR *** a result,W_(20)-Ni_(3)S_(2)@NF with optimal W dopant exhibits a low driving potential (1.34 V *** at 10 mA cm^(-2)),accompanying with the 100% HMF conversion,99.2%FDCA selectivity,and 97.3%Faraday *** work provides a design principle for HMFOR electrocatalysts by modulating the adsorption behaviors of HMF and OH^(*)via rational electronic structure engineering.

关键词： 5-hydroxymethylfurfural electrooxidation W doping Ni-based sulfides electronic structure adsorption energy

Electro-triggered Joule heating method to synthesize single-phase CuNi nano-alloy catalyst for efficient electrocatalytic nitrate reduction toward ammonia

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Nano Research 2023年第5期16卷 6632-6641页

作者： Zunjie Zhang Yang Liu Xiaozhi Su Ziwei Zhao Zhenkun Mo Chenyi Wang Yaling Zhao Ye Chen Shuyan Gao School of Chemistry and Chemical Engineering Henan Normal UniversityXinxiang 453007China School of Materials Science and Engineering Henan Normal UniversityXinxiang 453007China Shanghai Synchrotron Radiation Facility Shanghai Institute of Applied PhysicsChinese Academy of SciencesShanghai 201204China

Electrochemical nitrate reduction reaction(NO_(3)RR)has great potential for ammonia(NH_(3))synthesis benefiting from its environmental friendliness and ***-based alloys with elemental diversity and adsorption tunability are widely used as electrocatalyst to lower the reaction overpotential for NO_(3)RR ***,phase separation commonly found in alloys leads to uneven distribution of elements,which limits the possibility of further optimizing the catalytic ***,an electrotriggered Joule heating method,possessing unique superiority of flash heating and cooling that lead to well-dispersed nanoparticles and uniform mixing of various elements,was adopted to synthesize a single-phase CuNi nano-alloy catalyst evenly dispersed on carbon fiber paper,CFP-Cu_(1)Ni_(1),which exhibited a more positive NO_(3)RR initial potential of 0.1 V versus reversible hydrogen electrode(***)than that of pure copper nanoparticles at 10 mA·cm^(−2)in 0.5 mol·L^(−1)Na_(2)SO_(4)+0.1 mol·L^(−1)KNO_(3)***,CFP-Cu_(1)Ni_(1) presented high electrocatalytic activity with a Faradaic efficiency of 95.7%and NH_(3)yield rate of 180.58μmol·h^(−1)·cm^(−2)(2550μmol·h^(−1)·mg_(cat)^(−1))at−0.22 V *** calculations showed that alloying Cu with Ni into single-phase caused an upshift of its d-band center,which promoted the adsorption of NO_(3)−and weakened the adsorption of NH_(3).Moreover,the competitive adsorption of hydrogen ions was restrained until−0.24 *** work offers a rational design concept with clear guidance for rapid synthesis of uniformly dispersed single-phase nano-alloy catalyst for efficient electrochemical NO_(3)RR toward ammonia.

关键词： ammonia nitrate reduction reaction CuNi nano-alloy single-phase adsorption energy