检索结果-南通市图书馆

Atomic Dispersed Hetero‑Pairs for Enhanced Electrocatalytic CO_(2)Reduction

Nano-Micro Letters 2024年第1期16卷 55-67页

作者： Zhaoyong jin Meiqi Yang Yilong Dong Xingcheng Ma Ying Wang jiandong Wu jinchang Fan Dewen Wang Rongshen Xi Xiao Zhao Tianyi Xu jingxiang Zhao Lei Zhang david j.singh Weitao Zheng Xiaoqiang Cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEElectron Microscopy CenterJilin UniversityChangchun 130012People’s Republic of China Key Laboratory of Photonic and Electronic Bandgap Materials Ministry of Educationand College of Chemistry and Chemical EngineeringHarbin Normal UniversityHarbin 150025People’s Republic of China College of Chemistry Jilin UniversityChangchun 130012People’s Republic of China Department of Physics and Astronomy and Department of Chemistry University of MissouriColumbiaMO 65211USA

Electrochemical carbon dioxide reduction reaction(CO_(2)RR)involves a variety of intermediates with highly correlated reaction and ad-desorption energies,hindering optimization of the catalytic *** example,increasing the binding of the*COOH to the active site will generally increase the*CO desorption *** this relationship may be expected to dramatically improve the intrinsic activity of CO_(2)RR,but remains an unsolved ***,we addressed this conundrum by constructing a unique atomic dispersed hetero-pair consisting of Mo-Fe di-atoms anchored on N-doped carbon *** system shows an unprecedented CO_(2)RR intrinsic activity with TOF of 3336 h−1,high selectivity toward CO production,Faradaic efficiency of 95.96%at−0.60 V and excellent *** calculations show that the Mo-Fe diatomic sites increased the*COOH intermediate adsorption energy by bridging adsorption of*COOH *** the same time,d-d orbital coupling in the Mo-Fe di-atom results in electron delocalization and facilitates desorption of*CO ***,the undesirable correlation between these steps is *** work provides a promising approach,specifically the use of di-atoms,for breaking unfavorable relationships based on understanding of the catalytic mechanisms at the atomic scale.

关键词： CO_(2)reduction reaction Atomic dispersed catalyst Hetero-diatomic pair Ad-desorption energy Linear scaling relation

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Search for potential K ion battery cathodes by first principles

引用

journal of Energy Chemistry 2021年第3期30卷 377-385页

作者： Kaining Li Xiaofeng Fan david j.singh WTZheng Key Laboratory of Automobile Materials(jilin University) Ministry of Educationand College of Materials Science and EngineeringJilin UniversityChangchun 130012JilinChina Department of Physics and Astronomy University of MissouriColumbiaMO 65211-7010USA Department of Chemistry University of MissouriColumbiaMO 65211USA State Key Laboratory of Automotive Simulation and Control Jilin UniversityChangchun 130012JilinChina

An important challenge facing K-ion batteries lies in exploring earth-abundant and safe cathode materials that can provide high capacity with high migration rate of K ***,we propose a simple and efficient method for searching potential K cathode materials with first principles *** screening is based on combinations of weight capacity,K ion occupation ratio,volume change per K,and valence *** this screening method we predicted a series of potential K ions cathodes with favorable electrochemical performance,such as K_(2)VPO_(4)CO_(3)-like structures with 1 D diffusion channels,3 D channel structures K_(2)CoSiO_(4),layered materials KCoO_(2),KCrO_(2),KVF_(4) and K_(5)V_(3)F_(14),and *** potential cathodes have small volume changes,suitable voltage,and high capacity,with small diffusion *** may be useful in K-ion batteries with high energy density and rate performance.

关键词： K ion battery Cathodes First principles calculations High capacity with high migration rate Diffusion barriers

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Disorder and Itinerant Magnetism in Full Heusler Pd_(2)TiIn

引用

Chinese Physics Letters 2021年第1期38卷 78-85页

作者： Guanhua Qin Wei Ren david j.singh Bing-Hua Lei Physics Department Shanghai Key Laboratory of High Temperature SuperconductorsState Key Laboratory of Advanced Special SteelMGI and ICQMSShanghai UniversityShanghai 200444China Department of Physics and Astronomy University of MissouriColumbiaMO 65211USA Department of Chemistry University of MissouriColumbiaMO 65211USA

We report electronic and magnetic properties of full Heusler Pd_(2)TiIn based on first principles *** compound has been variously characterized as magnetic or *** use first principles calculations with accurate methods to reexamine this *** find that ideal ordered Heusler Pd_(2)TiIn remains non-magnetic,in accord with prior ***,we do find that it is possible to explain the magnetism seen in experiments through disorder and in particular we find that site disorder can lead to moment formation in this *** addition,we find an alternative low energy cubic crystal structure,which will be of interest to explore experimentally.

关键词： compound. principles cubic

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

High-throughput deformation potential and electrical transport calculations

引用

npj Computational Materials 2023年第1期9卷 378-385页

作者： Yeqing jin Xiangdong Wang Mingjia Yao Di Qiu david j.singh jinyang Xi jiong Yang Lili Xi Materials Genome Institute Shanghai UniversityShanghai 200444China School of Physics and Electronic Science East China Normal UniversityShanghai 200241China Zhejiang Laboratory HangzhouZhejiang 311100China Department of Physics and Astronomy University of MissouriColumbiaMO 65211USA

The deformation potential plays an important role in electrical transport properties, but in the context of high-throughputsearches requires a consistent and readily computable reference level. Here, we design a high-throughput method forcalculating the deformation potential for semiconductors in the MatHub-3d database. The deformation potential is obtainedfrom the volume-dependent band edge (valence band maximum and conduction band minimum) variations with respect tothe reference level. In order to adapt the calculation of reference level to a high-throughput manner, the average value of thefirst valence electron energy band associated with each compound is used as the reference level. Deformation potentials for11,993 materials are calculated using the above-mentioned method. By considering the calculated deformation potentials,electronic structures, and bulk moduli, 9957 compounds with converged electrical transport properties are obtained. 332promising p-type thermoelectric materials, and 321 n-type entries are then proposed. Among them, 156 compounds arescreened to having both potentially good n- and p-type thermoelectric transport properties. The band structures and chemicalbonding information for several typical compounds are further presented to reveal favorable band and bonding features forthermoelectrics.

关键词： deformation potential transport

来源：

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

Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI

引用

npj Computational Materials 2020年第1期6卷 774-780页

作者： Xin Li Ye Sheng Lihua Wu Shunbo Hu jiong Yang david j.singh jihui Yang Wenqing Zhang Materials Genome Institute Shanghai University99 Shangda Road200444 ShanghaiChina Materials Science and Engineering Department University of WashingtonSeattleWA 98195USA Department of Physics and Astronomy and Department of Chemistry University of MissouriColumbiaMO 65211USA Department of Physics and Shenzhen Institute for Quantum Science&Technology Southern University of Science and Technology518055 ShenzhenGuangdongChina Guangdong Provincial Key Laboratory of Computational Science and Material Design and Shenzhen Key Laboratory of Advanced Quantum Functional Materials and DevicesSouthern University of Science and Technology518055 ShenzhenGuangdongChina

The Rashba effect plays a vital role in electronic structures and related functional *** strength of the Rashba effect can be measured by the Rashba parameter α_(R);it is desirable to manipulate α_(R) to control the functional *** current work illustrates how α_(R) can be systematically tuned by doping,taking BiTeI as an example.

关键词： properties Rashba doping

来源：

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

Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

引用

npj Computational Materials 2018年第1期4卷 553-559页

作者： Zhao Ran Xinjiang Wang Yuwei Li Dongwen Yang Xin-Gang Zhao Koushik Biswas david j.singh Lijun Zhang Key Laboratory of Automobile Materials of MOE State Key Laboratory of Superhard Materialsand College of Materials ScienceJilin University130012 ChangchunChina Department of Physics and Astronomy University of MissouriColumbiaMO 65211-7010USA Department of Chemistry and Physics Arkansas State UniversityJonesboroAR 72467USA

In the last decade the ns^(2) cations(e.g.,Pb^(2+)and Sn^(2+))-based halides have emerged as one of the most exciting new classes of optoelectronic materials,as exemplified by for instance hybrid perovskite solar *** materials not only exhibit unprecedented performance in some cases,but they also appear to break new ground with their unexpected properties,such as extreme tolerance to ***,because of the relatively recent emergence of this class of materials,there remain many yet to be fully explored ***,we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain *** on these calculations,we identify a subset consisting of three types of compounds that may be promising as solar absorbers,transparent conductors,and radiation *** electronic structure,connection to the crystal geometry,and impact on band-edge dispersion and carrier effective mass are discussed.

关键词： absorber halides subset

来源：

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

Active learning for accelerated design of layered materials

引用

npj Computational Materials 2018年第1期4卷 54-62页

作者： Lindsay Bassman Pankaj Rajak Rajiv K.Kalia Aiichiro Nakano Fei Sha jifeng Sun david j.singh Muratahan Aykol Patrick Huck Kristin Persson Priya Vashishta Collaboratory for Advanced Computing and Simulations University of Southern CaliforniaLos AngelesCA 90089USA Department of Physics and Astronomy University of Southern CaliforniaLos AngelesCA 90089USA Department of Chemical Engineering and Material Science University of Southern CaliforniaLos AngelesCA 90089USA Department of Computer Science University of Southern CaliforniaLos AngelesCA 90089USA Department of Biological Sciences University of Southern CaliforniaLos AngelesCA 90089USA Department of Physics and Astronomy University of MissouriColumbiaMO 65211-7010USA Lawrence Berkeley National Laboratory 1 Cyclotron RoadBerkeleyCA 94720USA

Hetero-structures made from vertically stacked monolayers of transition metal dichalcogenides hold great potential for optoelectronic and thermoelectric *** of the optimal layered material for specific applications necessitates the estimation of key material properties,such as electronic band structure and thermal transport ***,screening of material properties via brute force ab initio calculations of the entire material structure space exceeds the limits of current computing ***,the functional dependence of material properties on the structures is often complicated,making simplistic statistical procedures for prediction difficult to employ without large amounts of data ***,we present a Gaussian process regression model,which predicts material properties of an input hetero-structure,as well as an active learning model based on Bayesian optimization,which can efficiently discover the optimal hetero-structure using a minimal number of ab initio *** electronic band gap,conduction/valence band dispersions,and thermoelectric performance are used as representative material properties for prediction and *** Materials Project platform is used for electronic structure computation,while the BoltzTraP code is used to compute thermoelectric *** optimization is shown to significantly reduce the computational cost of discovering the optimal structure when compared with finding an optimal structure by building a regression model to predict material *** models can be used for predictions with respect to any material property and our software,including data preparation code based on the Python Materials Genomics(PyMatGen)library as well as python-based machine learning code,is available open source.

关键词： Active Python python

来源：

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

MatHub-2d:二维材料输运数据库及其高迁移率二维半导体材料高通量筛选应用

引用

Science China Materials 2023年第7期66卷 2768-2776页

作者：姚明佳计嘉琳李鑫朱振宇葛军饴 david j.singh 奚晋扬杨炯张文清 Materials Genome Institute Shanghai UniversityShanghai 200444China State Key Laboratory of Functional Materials for Informatics Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China Zhejiang Laboratory Hangzhou 311100China Department of Physics and Astronomy University of MissouriColumbiaMO 65211USA Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science&Technology Southern University of Science and TechnologyShenzhen 518055China Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials Design Southern University of Science and TechnologyShenzhen 518055China

近些年来二维材料因其独特的物理化学性质引起了广泛关注.载流子迁移率是材料在电子设备应用中最重要的特性之一.在本文中,我们介绍了如何通过高通量计算筛选来发现高迁移率二维半导体材料.基于最近开发的MatHub-2d数据库(包含约1900个... 详细信息

近些年来二维材料因其独特的物理化学性质引起了广泛关注.载流子迁移率是材料在电子设备应用中最重要的特性之一.在本文中,我们介绍了如何通过高通量计算筛选来发现高迁移率二维半导体材料.基于最近开发的MatHub-2d数据库(包含约1900个二维材料的结构信息及其第一性原理计算结果),以带隙、磁性、弹性模量和形变势作为搜索标准,通过初步筛选,得到133个候选者.对这些体系,我们使用形变势方法和玻尔兹曼输运理论预测了迁移率.最终,我们预测19种二维材料在室温下(300 K)具有高迁移率(>10^(3)cm^(-2)V^(-1)s^(-1))和良好的稳定性.这些材料高迁移率的来源主要是较小的形变势常数、较大的弹性模量,以及较小的有效质量.其中有两种类型的化合物值得关注,BX(X=P,As,Sb)和ZO_(2)(Z=Ge,Sn,Pb),它们具有面内各向同性高迁移率.BX中“flower-like”化学键有利于p型和n型电输运,而Z-O反键态是ZO_(2)型二维材料良好电子传导的原因.除了这些二维材料,Si_(2)P_(2)、Ga_(2)O_(2)、Ge_(2)N_(2)等同样也表现出高的电子迁移率.这些高迁移率二维材料在新型半导体电子器件中具有潜在的应用前景.

关键词： two-dimensional materials high-throughput computational screening MatHub-2d mobility

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Effect of using borax decahydrate as nanoparticles additive in blends of spirulina biodiesel/diesel on combustion characteristics and knock intensity

引用

CLEAN ENERGY 2024年第3期8卷 62-78页

作者： singh, Ajay Partap Gautam, Puneet singh IIMT Univ Meerut Mech Engn Dept Meerut 250001 Uttar Pradesh India

In this extensive investigation, the impact of borax decahydrate as a fuel additive in a diesel single-cylinder engine was rigorously examined. Borax decahydrate was introduced at concentrations of 5, 15, 25 and 35 g in 500 ml of biodiesel, forming five unique fuel mixtures with conventional diesel: 90% diesel + 10% spirulina biodiesel (SB10), SB10 + 1 g borax decahydrate (SB10B1), SB10 + 3 g borax decahydrate (SB10B3), SB10 + 5 g borax decahydrate (SB10B5) and SB10 + 7 g borax decahydrate (SB10B7). The investigation encompassed four diverse loading conditions and yielded insightful findings. Notably, at full load, SB10B3 exhibited a higher cylinder peak pressure than diesel, reaching 69.25 bar. Heat release rate profiles demonstrated superior efficiency for SB10 at 50% load, with a cumulative heat release rate of 950 j/degrees CA, which is lower than the 1050 j/degrees CA of diesel. Knock intensity (KI) evaluations revealed that, although SB10 and SB10B1 exhibited higher KI than diesel at full load due to elevated peak pressure, SB10B7 showed no knocking across all loads, indicative of reduced in-cylinder combustion. This meticulous numerical analysis emphasizes the potential of borax decahydrate as a catalyst and enhancer, providing valuable insights into the combustion dynamics of these alternative fuel blends and their viability for sustainable and efficient engine performance. In summary, out of all the blends, SB10B3 could be a potential diesel fuel replacement fuel for compression-ignition engines. The impact of borax decahydrate as a fuel additive is tested in a single-cylinder engine that burned mixtures of diesel and biodiesel derived from spirulina. Five unique mixtures of fuels and additive are used at different engine loads. Graphical Abstract

关键词： spirulina biodiesel borax decahydrate diesel engine combustion knock intensity HRR in-cylinder pressure DIESEL-ENGINE PERFORMANCE REAL-TIME START EMISSION CHARACTERISTICS EXHAUST EMISSIONS OIL CONSUMPTION FEEDSTOCK

来源：

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

Laser-induced graphene-coated wearable smart textile electrodes for biopotentials signal monitoring

引用

Frontiers of Materials Science 2024年第1期18卷 95-111页

作者： C.M.Vidhya Yogita Maithani Sakshi Kapoor j.P.singh Department of Physics Indian Institute of Technology DelhiHauz KhasNew Delhi 110016India

This paper describes how to produce a wearable dry electrode at a reasonable cost and how to use it for the monitoring of biopotentials in *** textiles in wearable technologies have made a great advancement in the health care management and living standards of *** was manufactured using the low-cost single-step process,laser ablation of polyimide,a commercial *** dispersions were made using solvent isopropyl alcohol which has low boiling point,nontoxicity,and environmental *** successive coating of the graphene dispersion on the cotton fabric to make it conductive,the sheet resistance of the resulting fabric dropped to 3% of its initial *** laser-induced graphene(LIG)cotton dry electrodes thus manufactured are comparable to Ag/AgCl wet electrodes in terms of the skin-to-electrode impedance,measuring between 78.0 and 7.2 kΩ for the frequency between 40 Hz and 1 *** LIG cotton electrode displayed a signal-to-noise ratio of 20.17 *** to its comfort,simplicity,and good performance over a longer period of time,the textile electrode appears suited for medical applications.

关键词： biopotential electrocardiogram electromyogram flexible electrode textile porous graphene

来源：

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

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：