检索结果-南通市图书馆

The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidation

在线全文

学校读者我要写书评

暂无评论

Nano Research 2022年第7期15卷 5865-5872页

作者： Kuncan Wang Hao Yang Juntao Zhang Guomian Ren Tao Cheng Yong Xu Xiaoqing Huang State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123China Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices Collaborative Innovation Center of Advanced Energy MaterialsSchool of Materials and EnergyGuangdong University of TechnologyGuangzhou 510006China

Ni modification is considered as an efficient strategy for boosting the performance of Pt towards alkaline hydrogen oxidation reaction(HOR),yet its specific role is largely ***,ultrathin Pt nanowires(NWs)are selected as models for revealing the significance of Ni modification on HOR by precisely positioning Ni on distinct positions of Pt *** solely influences the electronic properties of Pt and thus weakens*H adsorption when it is located in the core of PtNi alloyed NWs,leading to a moderate improvement of alkaline HOR *** Ni is distributed in both core and surface of PtNi alloyed NWs,Ni strongly weakens*H adsorption but strengthens*OH *** the other hand,the electronic properties of Pt are hardly influenced when Ni is deposited on the surface of Pt NWs,on which the strong*H and*OH adsorptions lead to the improved HOR *** work reveals the significance of Ni modification on HOR,but also promotes the fundamental researches on catalyst design for fuel cell reactions and beyond.

关键词： ultrathin Pt nanowire surface decoration Ni location electronic property hydrogen oxidation reaction

Theoretical insights into strong intrinsic piezoelectricity of blue-phosphorus-like group-IV monochalcogenides

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Nano Research 2022年第1期15卷 209-216页

作者： Yuxin Dai Xiaoli Zhang Yu Cui Mengyuan Li Yao Luo Fan Jiang Renqiang Zhao Yucheng Huang College of Chemistry and Material Science Key Laboratory of Electrochemical Clean Energy of Anhui Higher Education InstitutesThe Key Laboratory of Functional Molecular SolidsMinistry of EducationAnhui Laboratory of Molecule-Based MaterialsAnhui Normal UniversityWuhu 241000China

On the basis of known structures of 13-GeTe bulk and the derived monolayer,we proposed a series of structural analogues MXs(M=Ge,Sn;X=S,Se,Te)with an intrinsic built-in electric field via a substitution *** first-principles calculations,we demonstrated that these MX monolayers and bulks are thermodynamically,dynamically and mechanically stable,and the stabilities of bulks are more robust than the monolayer *** calculations showed that the monolayers have large band gaps ranging from 2.38 to 3.27 eV while the bulks have pronounced small band gaps ranging from 0.06 to 0.78 *** calculated piezoelectric coefficients d11 for the MX monolayers are in the range from 6.6 to 10.9 ***,the calculated d33 for the MX bulks are as high as 40.3-213.7 pm/*** correlating atomic polarizability,atomic mass,relative ion motion,Bader charge and lattice parameters,we proposed an empirical model to estimate the piezoelectric coefficients for the two-dimensional:(2D)MXs,where a nice match between the estimated ones and the calculated ones was *** versatile electronic propertiesand large piezoelectric coefficients endow MXs a broad prospect of application in optoelectronic and piezoelectric devices,and the revealed underlying mechanisms offer valuable guidelines for seeking novel piezoelectrics.

关键词： piezoelectricity Janus density functional theory electronic property blue-phosphorus group-IV monochalcogenides

Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

International Journal of Minerals,Metallurgy and Materials 2023年第4期30卷 744-755页

作者： Chao Gu Ziyu Lyu Qin Hu Yanping Bao State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China

CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate(γ-C2S), alpha-prime(L) dicalcium silicate(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.

关键词： CaO–SiO_(2) density functional theory structural property electronic property mechanical property

electronic properties of monolayer copper selenide with one-dimensional moirépatterns

在线全文

学校读者我要写书评

暂无评论

Frontiers of physics 2023年第1期18卷 133-139页

作者： Gefei Niu Jianchen Lu Jianqun Geng Shicheng Li Hui Zhang Wei Xiong Zilin Ruan Yong Zhang Boyu Fu Lei Gao Jinming Cai Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming 650093China Faculty of Science Kunming University of Science and TechnologyKunming 650500China

Strain engineering is a vital way to manipulate the electronic properties of two-dimensional(2D)*** a typical representative of transition metal mono-chalcogenides(TMMs),a honeycomb CuSe monolayer features with one-dimensional(1D)moirépatterns owing to the uniaxial strain along one of three equivalent orientations of Cu(111)***,by combining low-temperature scanning tunneling microscopy/spectroscopy(STM/S)experiments and density functional theory(DFT)calculations,we systematically investigate the electronic properties of the strained CuSe monolayer on the Cu(111)*** results show the semiconducting feature of CuSe monolayer with a band gap of 1.28 eV and the 1D periodical modulation of electronic properties by the 1D moiré*** for the uniaxially strained CuSe monolayer,we observed domain boundary and line defects in the CuSe monolayer,where the biaxial-strain and strain-free conditions can be investigated *** measurements for the three different strain regions show that the first peak in conduction band will move downward with the increasing *** calculations based on the three CuSe atomic models with different strain inside reproduced the peak *** present findings not only enrich the fundamental comprehension toward the influence of strain on electronic properties at 2D limit,but also offer the benchmark for the development of 2D semiconductor materials.

关键词： CuSe monolayer scanning tunneling microscopy strain electronic bandgap electronic property

Structural and electronic Properties of Lutetium Doped Germanium Clusters LuGen^((+/0/-))(n=6~19):A Density Functional Theory Investigation

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2022年第3期41卷 155-165,I0011页

作者：杨兆峰曹珍珠 Aziz U Rehman 杨桔材 School of Chemical Engineering Inner Mongolia University of Technologyand Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry SimulationHohhot 010051China School of Energy and Power Engineering Inner Mongolia University of TechnologyHohhot 010051China

Structural growth mechanism,energetics,and electronic properties of cationic,neutral,and anionic lutetium doped germanium cluster LuGen^((+/0/-))(n=6~19)were comprehensively studied by the ABCluster unbiased global search technique with a hybrid density functional theory *** to the experimental PES,the anion evolution of structure can be clearly defined as four-phase:from the adsorbed to the link structure,then to the half cage motif,and finally to the endohedral *** results revealed that the LuGe16-as Frank-Kasper structure with high symmetry of Td can greatly enhance the *** structures have shown thermodynamic stability and appropriate energy *** materials are suitable *** approaches,including quasi-spherical geometry with closed-shell model,aromaticity,UV-Vis spectra,density of states(DOS)and partial density of states(PDOS)were applied to further support the results.

关键词： lutetium doped germanium clusters the ground state structure density functional theory electronic property

Ligand-field regulated superalkali behavior of the aluminum-based clusters with distinct shell occupancy

在线全文

学校读者我要写书评

暂无评论

Chinese Chemical Letters 2022年第12期33卷 5147-5151页

作者： Jun Li Mingwei Cui Huan Yang Jing Chen Shibo Cheng School of Chemistry and Chemical Engineering Shandong UniversityJi'nan 250100China School of Physics Shandong UniversityJi'nan 250100China

Protecting clusters from coalescing by ligands has been universally adopted in the chemical synthesis of atomically precise *** from the stabilization role,the effect of ligands on the electronic properties of cluster cores in constructing superatoms,however,has not been well *** this letter,a comprehensive theoretical study about the effect of an organic ligand,methylated N-heterocyclic carbene(C_(5)N_(2)H_(8)),on the geometrical and electronic properties of the aluminum-based clusters XAl_(12)(X=Al,C and P)featuring different valence electron shells was conducted by utilizing the density functional theory(DFT)*** was observed that the ligand can dramatically alter the electronic properties of these aluminum-based clusters while maintaining their structural *** intriguingly,different from classical superatom design strategies,the proposed ligation strategy was evidenced to possess the capability of remarkably reducing the ionization potentials(IP)of these clusters forming the ligated superalkalis,which is regardless of their shell *** charge transfer complex formed during the ligation process,which regulates the electronic spectrum through the electrostatic Coulomb potential,was suggested to be responsible for such an IP *** ligation strategy highlighted here may provide promising opportunities in realizing the superatom synthesis in the liquid phase.

关键词： Superalkali Density functional theory Ligand-field strategy Aluminum-based cluster electronic property

Equilibrium geometries and electronic properties of Be_nLi (n=2-15) clusters from first principles

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2008年第10期17卷 3687-3695页

作者：雷雪玲祝恒江王先明罗有华 School of Maths-Physics and Information Sciences Xinjiang Normal University Department of Physics East China University of Science and Technology School of Physics and electronics Henan University

This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.

关键词： BenLi clusters DFT lowest-energy structure electronic property

Review of thermal transport and electronic properties of borophene

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2018年第3期27卷 33-42页

作者：李登峰陈颖何佳汤琪琪钟承勇丁光前 School of Science Chongqing University of Posts and Telecommunications

In recent years, two-dimensional boron sheets （borophene） have been experimentally synthesized and theoretically proposed as a promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of some notable electronic properties of borophene, including the superconductivity and topological characters. We then mainly review the basic approaches, thermal transport, as well as the mechanical properties of borophene with different configurations. This review gives a general understanding of some of the crucial thermal transport and electronic properties of borophene, and also calls for further experimental investigations and applications on certain scientific community.

关键词： borophene thermal transport electronic property

All-electron study of ultra-incompressible superhard material ReB_2: structural and electronic properties

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2009年第10期18卷 4437-4442页

作者：李延龄钟国华曾雉 Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Graduate School of the Chinese Academy of Sciences Department of Physics Xuzhou Normal University

This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB2 are in excellent agreement with experimental values. The calculated bulk modulus is 361 GPa in comparison with that of the experiment. The compressibility of ReB2 is lower than that of well-known OsB2. The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB2 might suggest its potential application as pressure-proof conductors.

关键词： first-principles incompressibility electronic property