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Advancing oxygen separation:insights from experimental and computational analysis of La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1)O_(3-δ)(M=Cu,Zn)oxygen transport membranes

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Frontiers of Chemical Science and Engineering 2024年第6期18卷 17-29页

作者： Guoxing Chen Wenmei Liu Marc Widenmeyer Xiao Yu Zhijun Zhao Songhak Yoon Ruijuan Yan Wenjie Xie Armin Feldhoff Gert Homm Emanuel Ionescu Maria Fyta Anke Weidenkaff Fraunhofer Research Institution for Materials Recycling and Resource Strategies IWKS Alzenau 63755Germany Electrochemistry Laboratory Paul Scherrer InstituteVilligen PSI 5232Switzerland Department of Materials and Earth Sciences Materials and ResourcesTechnical University of DarmstadtDarmstadt 64287Germany Institute of Physical Chemistry and Electrochemistry Leibniz University HannoverHannover 30167Germany Institute for Computational Physics University of StuttgartStuttgart 70569Germany Computational Biotechnology RWTH AachenAachen 52074Germany

In this study,perovskite-type La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1)O_(3-δ)(M=Cu,Zn)powders were synthesized using a scalable reverse co-precipitation method,presenting them as novel materials for oxygen transport *** comprehensive study covered various aspects including oxygen permeability,crystal structure,conductivity,morphology,CO_(2) tolerance,and long-term regenerative durability with a focus on phase structure and *** membrane La_(0.7)Ca_(0.3)Co_(0.3)Fe_(0.6)M_(0.1)O_(3-δ)exhibited high oxygen permeation fluxes,reaching up to 0.88 and 0.64 mL·min^(−1)·cm^(−2) under air/He and air/CO_(2) gradients at 1173 K,*** 1600 h of CO_(2) exposure,the perovskite structure remained intact,showcasing superior CO_(2) resistance.A combination of first principles simulations and experimental measurements was employed to deepen the understanding of Cu/Zn substitution effects on the structure,oxygen vacancy formation,and transport behavior of the *** findings underscore the potential of this highly CO_(2)-tolerant membrane for applications in high-temperature oxygen *** enhanced insights into the oxygen transport mechanism contribute to the advancement of next-generation membrane materials.

关键词： perovskite oxygen permeation membrane oxygennionsdiffusiono xygen vacancy formation energy energy barrier

Atomistic understanding of capacity loss in LiNiO_(2)for high-nickel Li-ion batteries:First-principles study

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Chinese Physics B 2024年第5期33卷 625-629页

作者：彭率陈丽娟何长春杨小宝 School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510000China Center of Excellence for Advanced Materials Dongguan 523808China

Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO_(2)is investigated,where various supercell shapes are considered in order to obtain the formation energy of Li_(x)NiO_(2).Meanwhile,the voltage profile is simulated and the ordered phases of lithium vacancies corresponding to concentrations of 1/4,2/5,3/7,1/2,2/3,3/4,5/6,and 6/7 are *** understand the capacity decay in the experiment during the charge/discharge cycles,deoxygenation and Li/Ni antisite defects are calculated,revealing that the chains of oxygen vacancies will be energetically *** can be inferred that in the absence of oxygen atom in high delithiate state,the diffusion of Ni atoms is facilitated and the formation of Li/Ni antisite is induced.

关键词： Li-ion battery ground state formation energy oxygen vacancy Li/Ni antisite

Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide:A First-Principles Study

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Precision Chemistry 2024年第10期2卷 545-552页

作者： Mingxiang Zhang Aixinye Zhang Hao Ren Wenyue Guo Feng Ding Wen Zhao School of Materials Science and Engineering China University of Petroleum(East China)Qingdao 266580 ShandongChina Institute of Technology for Carbon Neutrality Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China Faculty of Materials Science and energy Engineering Shenzhen University of Advanced TechnologyShenzhen 518055China

Using density functional theory,we carefully calculated the relative stability of monolayer,few-layer,and cluster structures with Penta Pd(Se)_(2),T-phase Pd(Se)_(2),and Pd_(2)Se_(3)-*** found that the stability of Penta Pd(Se)_(2) increases with the number of *** Penta Pd(Se)_(2),T-phase Pd(Se)_(2),and Pd_(2)Se_(3) monolayers are all semiconducting,with band gaps of 1.77,0.81,and 0.65 eV,*** formation energy of palladium selenide clusters with different phase structures is calculated,considering the cluster size,stoichiometry,and chemical *** typical experimental conditions,Pd_(2)Se_(3) phase clusters are found to be dominant,having the lowest formation energy among all of the phases considered,with this dominance increasing as cluster size *** the Pd−Se ratio in the environment allows for controlled synthesis of specific palladium selenide phases,providing theoretical insights into the nucleation mechanisms of Pd(Se)_(2) and other transition metal chalcogenides.

关键词： palladium selenide structural stability electronic properties cluster formation energy

Systematic assessment of various universal machine-learning interatomic potentials

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Materials Genome Engineering Advances 2024年第3期2卷 59-70页

作者： Haochen Yu Matteo Giantomassi Giuliana Materzanini Junjie Wang Gian-Marco Rignanese Institute of Condensed Matter and Nanosciences Universitécatholique de LouvainLouvain-la-NeuveBelgium State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'anShaanxiChina WEL Research Institute WavreBelgium

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic *** to these,it is now indeed possible to perform simulations of ab initio quality over very large time and length *** recently,various universal machine-learning models have been proposed as an out-of-box approach avoiding the need to train and validate specific potentials for each particular material of *** this paper,we review and evaluate four different universal machine-learning interatomic potentials(uMLIPs),all based on graph neural network architectures which have demonstrated transferability from one chemical system to *** evaluation procedure relies on data both from a recent verification study of density-functional-theory implementations and from the Materials *** this comprehensive evaluation,we aim to provide guidance to materials scientists in selecting suitable models for their specific research problems,offer recommendations for model selection and optimization,and stimulate discussion on potential areas for improvement in current machinelearning methodologies in materials science.

关键词： formation energy geometry optimization machine learning phonons,universal machine-learning interatomic potentials verification

Maxwell Equations and Magnetic Monopoles

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Journal of Applied Mathematics and Physics 2024年第3期12卷 737-763页

作者： Sebastiano Tosto ENEA Rome Italy

The manuscript introduces an “ab initio” quantum model to deduce the Maxwell equations. After general considerations and laying out the model’s theoretical framework, these equations can be derived alongside a broad variety of other results. Specifically, a corollary of the present model proposes a possible mechanism underlying the formation of magnetic monopoles and allows estimating their formation energy in order of magnitude.

关键词： “Ab Initio” Quantum Model Maxwell Equations Theoretical Framework Magnetic Monopoles formation energy

Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

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Journal of Materials Science & Technology 2023年第10期141卷 236-244页

作者： Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong Materials Science&Engineering Program University of California-RiversideRiverside92521CAUSA Department of Physics&Astronomy University of California-RiversideRiverside92521CAUSA Materials Science&Engineering Program Department of Chemical&Environmental EngineeringDepartment of Physics&Astronomyand Department of ChemistryUniversity of California-RiversideRiverside92521CAUSA

Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional ***,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally *** enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first *** SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex *** DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.

关键词： CASM DFTB DFT formation energy Convex hull

Defect properties of CuCrO_2:A density functional theory calculation

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Chinese Physics B 2012年第8期21卷 421-427页

作者：方志杰朱基珍周江莫曼 Department of Information and Computation of Science Guangxi University of Technology State Key Laboratory for Superlattics and Microstructures Institute of SemiconductorsChinese Academy of Sciences

Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2. Intrinsic defects, some typical acceptortype, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, Vcu, Oi, and Ocu are the relevant intrinsic defects in CuCrO2; among these intrinsic defects, Vcu is the most efficient acceptor in CuCrO2. It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping aceeptor with relative shallow transition energy levels in CuCrO2. Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.

关键词： first-principle defects formation energy

A strategy of enhancing the photoactivity of TiO_2 containing nonmetal and transition metal dopants

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Chinese Physics B 2014年第2期23卷 461-465页

作者：李伟韦世豪段香梅 Faculty of Science Ningbo University

An effective structural codoping approach is proposed to modify the photoelectrochemical （PEC） properties of anatase TiO2 by being doped with nonmetal （N or/and C） and transition metal （Re） elements. The electronic structures and for- mation energies of different doped systems are investigated using spin-polarized density functional theory. We find that （C, Re） doped TiO2, with a low formation energy and a large binding energy, reduces the band gap to a large extent, thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region. It should be pointed out that, to be successful, the proper proportion of the dopants C and Re should be controlled, so that reasonable PEC properties can be achieved.

关键词： codoping photoactivity density functional theory formation energy

Intermediates transformation for efficient perovskite solar cells

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Journal of energy Chemistry 2021年第1期30卷 102-114,I0004页

作者： Zhizai Li Yi Sun Huanhuan Yao Jing Zhao Qian Wang Liming Ding Zhiwen Jin School of Physical Science and Technology&Key Laboratory for Magnetism and Magnetic Materials of MoE&Key Laboratory of Special Function Materials and Structure Design MoE&National&Local Joint Engineering Laboratory for Optical Conversion Malerials and TechnologyLanzhou UniversiyLanzhou 730000 GansuChina School of Physics Changhi UnversityChornghi 830100 Xinjiang Uygur Autonomous RegionChina Center for Excllence in Nanoscience(CAS) Key Laboratony of Nonosystem anp Hierarchical Fabrication(CAS)Nationol Center for Nanoscience and TechnologyBeijing 100190China

Perovskite materials have made a great progress in terms of the power conversion efficiency(PCE), rising from 3.8% to 25.2%. To obtain pinhole-free, superior crystal, and high-quality perovskite films with less defect, intermediates transformation is important, which has been clearly studied and widely *** this review, we systematically summarize the commonly formed intermediates and detailedly analyze their mechanisms from five aspects:(1) Solvent-induced intermediate;(2) HI-induced intermediate;(3)CH3NH2-induced intermediate;(4) MAAc-induced intermediate;(5) other intermediates. Finally, we also provide some prospects on high-quality perovskite fabrication based on using intermediates prudently.

关键词： Intermediate formation energy Crystalline dynamics Solubility Nucleation sites