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Energy & Environmental Materials 2022年第3期5卷 892-898页

作者： Xiaowan Bai Li Shi Qiang Li Chongyi Ling Yixin Ouyang Shiyan Wang Jinlan Wang School of Physics Southeast UniversityNanjing 211189China

Effectively controlling the selectivity of C_(2) oxygenates is desirable for electrocatalytic CO_(2) *** catalyst has been considered as the most potential for reducing CO_(2) to C_(2) products,but it still suffers from low C_(2) selectivity,high overpotential,and competitive hydrogen evolution reaction(HER).Here,we propose a design strategy to introduce a second metal that weakly binds to H and a functional ligand that provides hydrogen bonds and protons to achieve high selectivity of C_(2)oxygenates and effective suppression of HER on the Cu(100)surface *** metals and eleven ligands are screened using first-principles calculations,which shows that Sn is the most efficient for inhibiting HER and cysteamine(CYS)ligand is the most significant in reducing the limiting potential of^(*)CO hydrogenation to^(*)*** the post C-C coupling steps,a so-called“pulling effect”that transfers H in the CYS ligand as a viable proton donor to the C_(2)intermediate to form an H bond,can further stabilize the OH group and facilitate the selection of C_(2)products toward ***,this heterogeneous electrocatalyst can effectively reduce CO_(2)to ethanol and ethylene glycol with an ultra-low limiting potential of-0.43 *** study provides a new strategy for effectively improving the selectivity of C_(2)oxygenates and inhibiting HER to achieve advanced electrocatalytic CO_(2)reduction.

关键词： metal doping hydrogen-bonding ligand density functional theory electrochemical CO_(2)reduction C_(2)oxygenates selectivity

Effect of metal nanoparticle doping concentration on surface morphology and field emission properties of nano-diamond films

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Chinese Physics B 2021年第6期30卷 617-624页

作者： Yao Wang Sheng-Wang Yu Yan-Peng Xue Hong-Jun Hei Yan-Xia Wu Yan-Yan Shen Institute of New Carbon Materials Taiyuan University of TechnologyTaiyuan 030024China National Center for Materials Service Safety University of Science and Technology BeijingBeijing 100083China

Nano-diamond particles are co-deposited on Ti substrates with metal(Ti/Ni) nanoparticles(NPs) by the electrophoretic deposition(EPD) method combined with a furnace annealing at 800℃ under N_(2) atmosphere. Modifications of structural and electron field emission(EFE) properties of the metal-doped films are investigated with different metal NPs concentrations. Our results show that the surface characteristics and EFE performances of the samples are first enhanced and then reduced with metal NPs concentration increasing. Both the Ti-doped and Ni-doped nano-diamond composite films exhibit optimal EFE and microstructural performances when the doping quantity is 5 mg. Remarkably enhanced EFE properties with a low turn-on field of 1.38 V/μm and a high current density of 1.32 mA/cm^(2) at an applied field of 2.94 V/μm are achieved for Ni-doped nano-diamond films, and are superior to those for Ti-doped ones. The enhancement of the EFE properties for the Ti-doped films results from the formation of the TiC-network after annealing. However, the doping of electron-rich Ni NPs and formation of high conductive graphitic phase are considered to be the factor, which results in marvelous EFE properties for these Ni-doped nano-diamond films.

关键词： diamond films metal doping electrophoretic deposition field emission properties

Fabrication and characterization of hierarchical porous Ni2+doped hydroxyapatite microspheres and their enhanced protein adsorption capacity

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Chinese Journal of Chemical Engineering 2022年第5期35卷 238-247页

作者： Yaling Li Hao Ai Liangzhi Qiao Yinghong Wang Kaifeng Du Department of Pharmaceutical&Biological Engineering School of Chemical EngineeringSichuan UniversityChengdu 610065China

Hydroxyapatite(HAP)is a common bio-adsorbent,which performance depends heavily upon its morphology and microporous *** this study,a novel synthesis strategy was proposed for hierarchical porous HAP microspheres by a simple"one-pot"hydrothermal *** the strategy,L-glutamic acid serves as soft template to modulate the morphology and inner crystalline of *** evaluate the application potential,doping Ni^(2+) on hierarchical porous HAP microspheres gives metal chelated affinity *** prepared adsorbents show a perfect spherical shape,particles size of 96.6μm,relatively specific surface area of 48.5 m^(2)·g^(-1) and hierarchical pores(mesopores:4 nm and macropores:53 nm).By the adsorption evaluation,it reveals that the Ni^(2+)-HAP adsorbents have high adsorption capacities of275.11 and 97.55 m^(2)·g^(-1) for hemoglobin and bovine serum albumin,respectively,which is comparable to other similar ***,this work provides a promising method for high-efficiency hydroxyapatite microspheres for proteins purification.

关键词： Hierarchical porous hydroxyapatite microspheres Templates metal doping Proteins adsorption

Highly dispersive tetrahedral vanadium species on pure silica ZSM-12 zeolite boosting the selective oxidation of cyclohexane into cyclohexanone

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Science China Chemistry 2024年第7期67卷 2206-2214页

作者： Menglin Xie Ting Li Chao Wu Xiaoling Liu Jinling Ni Siqin Yao Yu Zhou Shibo Xi Jun Wang State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical EngineeringNanjing Tech UniversityNanjing 211816China Institute of Sustainability for Chemicals Energy and Environment(ISCE2)Agency for ScienceTechnology and Research(A*STAR)Singapore 627833Republic of Singapore College of Materials Science and Engineering Sichuan UniversityChengdu 610065China

The selective oxidation of cyclohexane is a promising green route for the production of KA oil(cyclohexanol and cyclohexanone),but remains a huge challenge to design high-performing heterogeneous catalysts under mild ***,a pure silica ZSM-12(MTW topology)zeolite was applied as the support to immobilize highly dispersive tetrahedrally coordinated vanadium(V)species and the constructed catalyst 1%V/SZ-12 exhibited high efficiency in the fast and selective oxidation of cyclohexane into cyclohexanone with H_(2)O_(2).The reaction completed within 30 s,affording the selectivity of 99%towards cyclohexanone and the extremely high turnover frequency(TOF)of 5,891 h^(-1).1%V/SZ-12 was facilely reused with stable activity and feasibly extended to the oxidation of various cyclohexane *** one-dimensional 12-membered ring microchannels contributed to the formation and accessibility of tetrahedrally coordinated high valent V5+species as the robust active centers,which activated H_(2)O_(2) to generate V–O–O·,the active oxygen species for the electrophilic attack on cyclohexane to produce cyclohexanone as the sole product.

关键词： zeolite metal doping cyclohexane oxidation heterogeneous catalysis

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Graphitic carbon nitride-based photocatalysts in the applications of environmental catalysis

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Journal of Environmental Sciences 2023年第2期124卷 570-590页

作者： Hongxia Lin JinmoWu Fan Zhou Xiaolong Zhao Pengfei Lu Guanghui Sun Yuhan Song Yayun Li Xiaoyong Liu Hongxing Dai Hefei Institute for Public Safety Research Tsinghua UniversityHefei 230601China Anhui Province Key Laboratory of Human Safety Hefei 230601China Beijing Key Laboratory for Green Catalysis and Separation Key Laboratory of Beijing on Regional Air Pollution ControlKey Laboratory of Advanced Functional MaterialsEducation Ministry of ChinaLaboratory of Catalysis Chemistry and NanoscienceDepartment of Environmental Chemical EngineeringSchool of Environmental and Chemical EngineeringFaculty of Environment and Life ScienceBeijing University of TechnologyBeijing 100124China

Semiconductor photocatalytic technology has shown great prospects in converting solar energy into chemical energy to mitigate energy crisis and solve environmental pollution *** key issue is the development of high-efficiency *** strategies in the state-of-the-art advancements,such as heterostructure construction,heteroatom doping,metal/single atom loading,and defect engineering,have been presented for the graphitic carbon nitride(g-C3N4)-based nanocomposite catalysts to design their surface chemical environments and internal electronic structures to make them more suitable for different photocatalytic *** this review,nanoarchitecture design,synthesis methods,photochemical properties,potential photocatalytic applications,and related reaction mechanisms of the modified high-efficiency carbon nitride-based photocatalysts were briefly *** superior photocatalytic performance was identified to be associated with the enhanced visible-light response,fast photoinduced electron-hole separation,efficient charge migration,and increased unsaturated active ***,the further advance of the visible-light harvesting and solar-to-energy conversions are proposed.

关键词： Graphitic carbon nitride-based photocatalyst Photocatalytic reduction Photocatalytic degradation Chemical modification Heterostructure construction metal doping

Defect engineering in Co-doped Ni_(3)S_(2) nanosheets as cathode for high-performance aqueous zinc ion battery

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Journal of Materials Science & Technology 2022年第23期118卷 199-207页

作者： Xiaojuan Li Shunshun Zhao Guangmeng Qu Xiao Wang Peiyu Hou Gang Zhao Xijin Xu School of Physics and Technology University of JinanJinan 250022China School of Electronic and Information Engineering(Department of Physics) Qilu University of Technology(Shandong Academy of Sciences)Jinan 250353China

With the merits of low cost,environmental benignity,and high safety,aqueous zinc ion batteries(AZIBs)have great potential in the field of energy *** this paper,we craft a Co-doped Ni3 S2 with abundant sulfur vacancies as effective cathode materials(Co-Ni_(3) S_(2-x)) for AZIBs by hydrothermal and chemical reduction ***,cobalt doping and abundant sulfur vacancies can effectively increase the conductivity and the number of active sites for electrochemical reactions,which gives the Co-Ni_(3) S_(2-x) electrode the outstanding capability to energy *** coupling Co-Ni_(3) S_(2-x) cathode with Zn anodes to assemble alkaline AZIBs,the Co-Ni_(3) S_(2-x)//Zn full battery exhibits excellent specific capacity(183.9 mAh g^(-1) at 1 A g^(-1),based on cathode mass) and extraordinary cycling durability(72.9% capacity retention after 6000 cycles).First-principles calculations based on density functional theory(DFT) confirm that the Co-Ni_(3) S_(2-x) electrode has strong energy storage capacity and electrochemical *** results provide an extremely significant reference in designs of self-supported bimetallic sulfide nanosheets,which have promising applications in high-performance energy storage devices.

关键词： Zinc ion battery metal doping Sulfur vacancy Ni_(3)S_(2)

Highly spectra-stable pure blue perovskite light-emitting diodes based on copper and potassium co-doped quantum dots

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Nano Research 2023年第5期16卷 7654-7660页

作者： Fang Chen Wenjie Ming Yongfei Li Yun Gao Lea Pasquale Kexin Yao Boyuan Huang Qiuting Cai Guochao Lu Jizhong Song Mirko Prato Xingliang Dai Haiping He Zhizhen Ye School of Materials Science and Engineering State Key Laboratory of Silicon MaterialsZhejiang UniversityHangzhou 310027China Wenzhou Key Laboratory of Novel Optoelectronic and Nano Materials Institute of WenzhouZhejiang UniversityWenzhou 325006China Wenzhou XINXINTAIJING Tech.Co.Ltd. Wenzhou 325006China Shanxi‐Zheda Institute of Advanced Materials and Chemical Engineering Taiyuan 030000China Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China Multi-scale Porous Materials Center Institute of Advanced Interdisciplinary Studies&School of Chemistry and Chemical EngineeringChongqing UniversityChongqing 400044China Materials Characterization Facility Istituto Italiano di TecnologiaGenova 16163Italy School of Physics and Microelectronics Zhengzhou UniversityZhengzhou 450052China

Halide perovskite light emitting diodes(LEDs)have gained great progress in recent ***,mixed-halide perovskites for blue LEDs usually suffer from electroluminescence(EL)spectra shift at a high applied voltage or current density,limiting their *** this work,we report a strategy of using single-layer perovskite quantum dots(QDs)film to tackle the electroluminescence spectra shift in pure-blue perovskite LEDs and improve the LED efficiency by co-doping copper and potassium in the mixed-halide perovskite *** a result,we obtained pure-blue halide perovskite QD-LEDs with stable EL spectra centred at 469 nm even at a current density of 1,617 mA·cm^(−2).The optimal device presents a maximum external quantum efficiency(EQE)of 2.0%.The average maximum EQE and luminance of the LEDs are 1.49%and 393 cd·m^(−2),increasing 62%and 66%compared with the control *** study provides an effective strategy for achieving spectra-stable and highly efficient pure-blue perovskite LEDs.

关键词： light-emitting diode blue LED perovskite quantum dot stable electroluminescence spectra metal doping

Computational Studies of Photocatalysis with metal-Organic Frameworks

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Energy & Environmental Materials 2019年第4期2卷 251-263页

作者： Xin-Ping Wu Indrani Choudhuri Donald G.Truhlar Department of Chemistry Chemical Theory Centerand Minnesota Supercomputing InstituteUniversity of MinnesotaMinneapolis MN 55455-0431USA

metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine several advantages of homogeneous and heterogeneous catalyses, including stability, post-reaction separation, catalyst reusability,and tunability, and they have been intensively studied for photocatalytic applications. There are several reviews that focus mainly or even entirely on experimental work. The present review is intended to complement those reviews by focusing on computational work that can provide a further understanding of the photocatalytic properties of MOF photocatalysts. We first present a summary of computational methods, including density functional theory, combined quantum mechanical and molecular mechanical methods, and force fields for MOFs. Then, computational investigations on MOF-based photocatalysis are briefly discussed. The discussions focus on the electronic structure, photoexcitation, charge mobility, and photoredox catalysis of MOFs, especially the widely studied Ui O-66-based MOFs.

关键词： computation metal doping metal-organic framework photocatalysis QM/MM

Confined synthesis of MoS_(2) with rich co-doped edges for enhanced hydrogen evolution performance

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Journal of Energy Chemistry 2022年第7期31卷 18-26,I0002页

作者： Zongge Li Chenlei Li Jianwen Chen Xu Xing Yaqun Wang Ying Zhang Miaosen Yang Guoxin Zhang Al-ion Battery Research Center Department of Energy Storage TechnologyShandong University of Science and TechnologyQingdao 266590ShandongChina State Key Laboratory of Heavy Oil Processing China University of Petroleum(East China)Qingdao 266580ShandongChina School of Chemical Engineering Northeast Electric Power UniversityJilin 132012JilinChina

Activating MoS_(2) with atomic metal doping is promising to harvest desirable Pt-matched hydrogen evolution reaction(HER)catalytic ***,we developed an efficient method to access edgerich lattice-distorted MoS_(2) for highly efficient HER via in-situ sulphuration of atomic Co/Mo species that were well-dispersed in a formamide-derived N-doped carbonaceous(f-NC)*** from others,pre-embedding Co/Mo species in f-NC controls the release of metal sources upon annealing in S vapor,grafting the as-made MoS_(2) with merits of short-range crystallinity,distorted lattices,rich defects,and more edges *** content of atomic Co species embedded in MoS_(2) reaches up to 2.85 at.%,and its atomic dispersion has been systematically confirmed by using XRD,HRTEM,XPS,and XAS *** Co-doped MoS_(2) sample exhibits excellent HER activity,achieving overpotentials of 67 and155 m V at j=10 m A cm^(-2) in 1.0 M KOH and 0.5 M H_(2)SO_(4),*** functional theory simulations suggest that,compared with free-doping MoS_(2),the edged Co doping is responsible for the significantly improved HER *** method,in addition to providing reliable Pt-matched HER catalysts,may also inspire the general synthesis of edge-rich metal-doped metal chalcogenide for a wide range of energy conversion applications.

关键词： Molybdenum sulfide metal doping Formamide Carbon material Hydrogen evolution reaction

A comparative DFT+U study of CO oxidation on Pd-and Zr-doped ceria

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Journal of Rare Earths 2023年第7期41卷 1042-1048,I0003页

作者： Lu Chen Xinping Wu Xueqing Gong Key Laboratory for Advanced Materials and Joint International Research Laboratory for Precision Chemistry and Molecular Engineering Feringa Nobel Prize Scientist Joint Research CenterFrontiers Science Center for Materiobiology and Dynamic ChemistryCentre for Computational Chemistry and Research Institute of Industrial CatalysisSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China

metal-doped ceria catalysts have been applied in many important catalytic *** this work,we performed density functional theory calculations corrected by on-site Coulomb interactions to study the Pd-and Zr-doped CeO_(2)(111) surfaces with the dopant at different *** formation of oxygen vacancies and CO oxidation were systematically calculated on the various doped *** find that both Pd and Zr doping can activate the surface lattice O and reduce the energy barriers of CO ***,the promotion effect of the Zr dopant is limited to its existence in the first surface layer,while for the Pd dopant,the surface activity can be greatly enhanced even it occurs far below the ***,CO_(2) can be generated directly on the Pd-doped surfaces through reaction between CO and surface O,while the surface intermediate CO_(2)^(δ-) may readily form and restrict the releasing of CO_(2) by further oxidation to carbonates on the Zr-doped *** analyses show that the doped Pd exists as Pd^(4+) and it has stronger electron affinity than other surface species during CO oxidation,contributing to the easy Pd^(4+) to Pd^(2+) transformation accompanied by direct CO_(2) formation at Pd-doped ceria.

关键词： CeO_(2) metal doping CO oxidation Carbonate DFT+U Rare earths