期刊文献+
共找到98,652篇文章
< 1 2 250 >
每页显示 20 50 100
Design Principles and Mechanistic Understandings of Non-Noble-Metal Bifunctional Electrocatalysts for Zinc-Air Batteries 被引量:2
1
作者 Yunnan Gao Ling Liu +10 位作者 Yi Jiang Dexin Yu Xiaomei Zheng Jiayi Wang Jingwei Liu Dan Luo Yongguang Zhang Zhenjia Shi Xin Wang Ya‑Ping Deng Zhongwei Chen 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第9期13-48,共36页
Zinc-air batteries(ZABs)are promising energy storage systems because of high theoretical energy density,safety,low cost,and abundance of zinc.However,the slow multi-step reaction of oxygen and heavy reliance on noble-... Zinc-air batteries(ZABs)are promising energy storage systems because of high theoretical energy density,safety,low cost,and abundance of zinc.However,the slow multi-step reaction of oxygen and heavy reliance on noble-metal catalysts hinder the practical applications of ZABs.Therefore,feasible and advanced non-noble-metal elec-trocatalysts for air cathodes need to be identified to promote the oxygen catalytic reaction.In this review,we initially introduced the advancement of ZABs in the past two decades and provided an overview of key developments in this field.Then,we discussed the work-ing mechanism and the design of bifunctional electrocatalysts from the perspective of morphology design,crystal structure tuning,interface strategy,and atomic engineering.We also included theoretical studies,machine learning,and advanced characterization technologies to provide a comprehensive understanding of the structure-performance relationship of electrocatalysts and the reaction pathways of the oxygen redox reactions.Finally,we discussed the challenges and prospects related to designing advanced non-noble-metal bifunctional electrocatalysts for ZABs. 展开更多
关键词 Zinc-air batteries Bifunctional electrocatalysts Design principles Mechanistic understandings
下载PDF
Anisotropic etching mechanisms of 4H-SiC:Experimental and first-principles insights
2
作者 Guang Yang Lingbo Xu +3 位作者 Can Cui Xiaodong Pi Deren Yang Rong Wang 《Journal of Semiconductors》 EI CAS CSCD 2024年第1期42-47,共6页
Molten-alkali etching has been widely used to reveal dislocations in 4H silicon carbide(4H-SiC),which has promoted the identification and statistics of dislocation density in 4H-SiC single crystals.However,the etching... Molten-alkali etching has been widely used to reveal dislocations in 4H silicon carbide(4H-SiC),which has promoted the identification and statistics of dislocation density in 4H-SiC single crystals.However,the etching mechanism of 4H-SiC is limited misunderstood.In this letter,we reveal the anisotropic etching mechanism of the Si face and C face of 4H-SiC by combining molten-KOH etching,X-ray photoelectron spectroscopy(XPS)and first-principles investigations.The activation energies for the molten-KOH etching of the C face and Si face of 4H-SiC are calculated to be 25.09 and 35.75 kcal/mol,respectively.The molten-KOH etching rate of the C face is higher than the Si face.Combining XPS analysis and first-principles calculations,we find that the molten-KOH etching of 4H-SiC is proceeded by the cycling of the oxidation of 4H-SiC by the dissolved oxygen and the removal of oxides by molten KOH.The faster etching rate of the C face is caused by the fact that the oxides on the C face are unstable,and easier to be removed with molten alkali,rather than the C face being easier to be oxidized. 展开更多
关键词 principles ALKALI ETcHING
下载PDF
Scientific principles for accelerating the Sustainable Development Goals
3
作者 Bojie Fu Xutong Wu +1 位作者 Shuai Wang Wenwu Zhao 《Geography and Sustainability》 CSCD 2024年第2期157-159,共3页
The Sustainable Development Goals(SDGs)are significantly off-course as we reach the midpoint of their 2030 deadline.From a scientific perspective,the critical challenge in achieving the SDGs lies in the need for more ... The Sustainable Development Goals(SDGs)are significantly off-course as we reach the midpoint of their 2030 deadline.From a scientific perspective,the critical challenge in achieving the SDGs lies in the need for more scientific principles to understand the complex socio-ecological systems(SES)and their interactions influencing the 17 SDGs.Here,we propose a scientific framework to clarify the common scientific principles and the rational treatment of diversity under these principles.The framework’s core is revealing the complex mechanisms underlying the achievement of each Sustainable Development Goal(SDG)and SDG interactions.Building upon the identified mechanisms,complex SES models can be established,and the implementation of SDGs can be formulated as a multi-objective optimization problem,seeking a compromise in competition between essential costs and desired benefits.Our framework can assist countries,and even the world in accelerating progress towards the SDGs. 展开更多
关键词 principles SUSTAINABLE RATIONAL
下载PDF
First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe
4
作者 QIU Shenhao XIAO Qingquan +1 位作者 TANG Huazhu XIE Quan 《无机化学学报》 SCIE CAS CSCD 北大核心 2024年第11期2250-2258,共9页
The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity funct... The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious. 展开更多
关键词 first principle two-dimensional GaSe electronic structure magnetic property optical property
下载PDF
Principles of Shiology——Revealing the Basic Rules of Human Shiance
5
作者 Liu Guangwei 《Journal of Northeast Agricultural University(English Edition)》 CAS 2024年第1期83-96,共14页
The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed... The objective principles of shiology are mainly reflected in three fields as food acquisition, eaters' health and shiance order. Most of the objective principles in the field of food acquisition have been revealed by agronomy and foodstuff science. This research mainly focuses on 10 principles in the field of eaters' health and shiance order and in addition, there are also five lemmas that extend from the above principles. The 10 principles are the core theory of the shiology knowledge system, which play an important role in the objective principles revealed by human beings and constitute one of the basic principles of human civilization. Compared with the scientific principles of mathematics, physics, chemistry and economics, the principles of shiology have three characteristics as popularity, practicability and survivability. The principles of shiology in the field of eaters' health are all around us, and everyone can understand and master them. Using the principles of shiology can improve the healthy life span of 8 billion people. The principles of shiology in the field of shiance order is an important tool of social governance, which can reduce human social conflicts, reduce social involution, improve overall efficiency of social operation, and maintain the sustainable development of human beings. 展开更多
关键词 principle of shiology RULE shiance eater eating matter eatology
下载PDF
International law obligations for the disposal of Fukushima nuclear-contaminated water under the principles of nuclear safety
6
作者 Wei Gong 《Chinese Journal of Population,Resources and Environment》 2024年第1期10-19,共10页
The disposal of contaminated water from Japan’s Fukushima nuclear power plant is a significant international nuclear safety issue with considerable cross-border implications.This matter requires compliance not only w... The disposal of contaminated water from Japan’s Fukushima nuclear power plant is a significant international nuclear safety issue with considerable cross-border implications.This matter requires compliance not only with the law of the sea but also with the principles of nuclear safety under international law.These principles serve as the overarching tenet of international and China’s domestic nuclear laws,applicable to nuclear facilities and activities.The principle of safety in nuclear activities is fully recognized in international and domestic laws,carrying broad legal binding force.Japan’s discharge of nuclear-contaminated water into the sea violates its obligations under the principle of safety in nuclear activities,including commitments to optimum protection,as low as reasonably practicable,and prevention.The Japanese government and the International Atomic Energy Agency(IAEA)have breached the obligation of optimum protection by restricting the scope of assessments,substituting core concepts,and shielding dissenting views.In the absence of clear radiation standards,they have acted unilaterally without fulfilling the obligation as low as reasonably practicable principle.The discharge of Fukushima nuclear-contaminated water poses an imminent and unpredictable risk to all countries worldwide,including Japanese residents.Japan and the IAEA should fulfill their obligations under international law regarding disposal,adhering to the principles of nuclear safety,including optimum protection,the obligation as low as reasonably practicable,and prevention through multilateral cooperation.Specifically,the obligation to provide optimum protection should be implemented by re-evaluating the most reliable disposal technologies and methods currently available and comprehensively assessing various options.The standard of the obligation as low as reasonably practicable requires that the minimization of negative impacts on human health,livelihoods,and the environment should not be subordinated to considerations of cutting costs and expenses.Multilateral cooperation should be promoted through the establishment of sound multilateral long-term monitoring mechanisms for the discharge of nuclear-contaminated water,notification and consultation obligations,and periodic assessments.These obligations under international law were fulfilled after the accidents at the Three Mile Island and Chernobyl nuclear power plants.The implications of the principles of nuclear safety align with the concept of building a community of shared future for nuclear safety advocated by China.In cases of violations of international law regarding the disposal of nuclear-contaminated water that jeopardize the concept of a community of a shared future for nuclear safety,China can also rely on its own strength to promote the implementation of due obligations through self-help. 展开更多
关键词 principles of nuclear safety Disposal of nuclear-contaminated water Optimum protection Prevention As low as reasonably achievable
下载PDF
Fundamental Principles behind Climate Change
7
作者 Haiyan DAI 《Meteorological and Environmental Research》 2024年第4期21-23,共3页
The attribution of climate change is complex,and the current mainstream view is more inclined towards human activities and carbon dioxide emissions from fossil fuels.Any complex problem is composed of basic principles... The attribution of climate change is complex,and the current mainstream view is more inclined towards human activities and carbon dioxide emissions from fossil fuels.Any complex problem is composed of basic principles.This article elaborates on the basic logic behind climate change(a global hot topic)through basic principles such as reaction types,carbon thermal properties of biomass energy,greenhouse gas attribution,ecological basic theory,and energy cycle. 展开更多
关键词 climate change Feedback mechanisms Fundamental principles DISASTERS
下载PDF
Four Dimensions of Integrating Chinese Culture Into College English Teaching From the Perspective of Tyler’s Basic Principles
8
作者 CHEN Lijuan 《Sino-US English Teaching》 2024年第5期232-237,共6页
Integrating Chinese culture into college English can not only enhance students’humanities literacy and cultivate their cultural confidence,but also facilitate the inheritance and international dissemination of Chines... Integrating Chinese culture into college English can not only enhance students’humanities literacy and cultivate their cultural confidence,but also facilitate the inheritance and international dissemination of Chinese culture.Taking Tyler’s curriculum framework as the starting point,this paper analyzes some factors that affect the integration of Chinese culture into the college English teaching and proposes some strategies for the integration of Chinese culture into college English teaching by innovating teaching objectives,enriching teaching contents,transforming modes of course delivery,and reconstructing the assessment system. 展开更多
关键词 Tyler’s basic principles chinese culture college English
下载PDF
Research on Teaching Methods of Flight Control Principles
9
作者 Dongying Li 《Journal of Electronic Research and Application》 2024年第3期155-160,共6页
With the rapid development of China’s civil aviation industry,the teaching method of operating knowledge of flight principles has changed greatly,which creates a good implementation environment to improve the safety ... With the rapid development of China’s civil aviation industry,the teaching method of operating knowledge of flight principles has changed greatly,which creates a good implementation environment to improve the safety of civil aviation in our country.At present,the main training content of air route transport pilots in China is basic aviation theory,initial flight training,airline modification,etc.The principles of flight control are an important part of basic aviation theoretical knowledge training,which will involve a large number of flight technology training content,instructors will also be based on the pilot type.Teaching flight control theory and practical knowledge requires relatively high theoretical learning ability of students,and the learning effect of this part of theoretical knowledge will directly affect the quality of subsequent learning,but also directly affect the effectiveness of flight training.This paper focuses on the analysis of the basic concepts of flight control,studies the existing problems in the teaching of flight control principles,summarizes the teaching measures of flight control principles,aiming to provide a reference to teaching personnel. 展开更多
关键词 Flight control principle knowledge Virtual simulation Teaching method
下载PDF
Research on the Course of Principles of Concrete Structure Design
10
作者 Yuhuan Shi Jinping Hu +2 位作者 Xue Lin Zhinan Jiang Jialian Qi 《Journal of Contemporary Educational Research》 2024年第2期80-84,共5页
Nowadays,education and teaching have become a hot topic,and teaching in colleges and universities is facing a brand-new development direction.Principles of Concrete Structure Design,as one of the main courses,transmit... Nowadays,education and teaching have become a hot topic,and teaching in colleges and universities is facing a brand-new development direction.Principles of Concrete Structure Design,as one of the main courses,transmits professional knowledge for students,enhances the students’professional ability,and further carries out in-depth research on the course to bring a better teaching effect for students.The article mainly focuses on the research of the principles of concrete structure design course,conducts an analysis of the teaching characteristics of the principles of concrete structure design course,and reasonably sets the teaching content from the optimization of the course teaching objectives;innovative course teaching methods can deepen the effect of knowledge understanding;reform of experimental practice teaching can lay down the effect of the internalization of knowledge,etc.The in-depth description and discussion of the relevant aspects of the research aim to provide guidelines for related research. 展开更多
关键词 concrete structure design principle course characteristics Teaching innovation course research
下载PDF
First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material
11
作者 Abdullahi Alkali Dauda Muhammad Yusuf Onimisi +7 位作者 Adeyemi Joshua Owolabi Hameed Adeneyi Lawal Hassan Muhammad Gambo Bashir Mohammed Aliyu Surajo Bala Muhammad Lamido Madugu Muhammad Abdurrahman Nainna Johnson Akinade Bamikole 《World Journal of Condensed Matter Physics》 CAS 2024年第2期35-44,共10页
This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% im... This study delves into the charge transfer mechanism of boron (B)-doped 3C-SiC through first-principles investigations. We explore the effects of B doping on the electronic properties of 3C-SiC, focusing on a 12.5% impurity concentration. Our comprehensive analysis encompasses structural properties, electronic band structures, and charge density distributions. The optimized lattice constant and band gap energy of 3C-SiC were found to be 4.373 Å and 1.36 eV respectively, which is in agreement with previous research (Bui, 2012;Muchiri et al., 2018). Our results show that B doping narrows the band gap, enhances electrical conductivity, and influences charge transfer interactions. The charge density analysis reveals substantial interactions between B dopants and surrounding carbon atoms. This work not only enhances our understanding of the material’s electronic properties, but also highlights the importance of charge density analysis for characterizing charge transfer mechanisms and their implications in the 3C-SiC semiconductors. 展开更多
关键词 First-principles calculations DFT Boron (B)-Doped 3c-Sic charge Transfer
下载PDF
智能时代《著作权法》规定诚信原则之必要与展开--由ChatGPT引发的思考 被引量:2
12
作者 李宗辉 《北京联合大学学报(人文社会科学版)》 CSSCI 2024年第1期36-43,54,共9页
ChatGPT应用于创作领域所产生的各种欺诈现象和伦理风险引发了在理论上思考《著作权法》规定诚信原则的必要性。在作品创作领域,诚信原则可以实现对人工智能所使用版权数据的合理保护,并且保障人工智能所生成内容的信息真实性、伦理正... ChatGPT应用于创作领域所产生的各种欺诈现象和伦理风险引发了在理论上思考《著作权法》规定诚信原则的必要性。在作品创作领域,诚信原则可以实现对人工智能所使用版权数据的合理保护,并且保障人工智能所生成内容的信息真实性、伦理正当性和机器创作事实的公开性。在版权交易领域,诚信原则可以从交易客体、内容、结果和环境等方面保障交易安全,并且维护版权人、消费者和产业链各环节主体在交易中的公平利益。在版权行使领域,诚信原则可以帮助确定版权保护的合理范围,并有效规制版权欺诈和版权滥用行为。因此,我们应当像《商标法》和《专利法》那样在《著作权法》中明确规定,著作权的取得和行使应当遵循诚实信用原则。 展开更多
关键词 人工智能 著作权法 诚信原则 chatGPT 版权滥用
下载PDF
第一性原理对M@B_(12)N_(12)(M=Sc-Zn)团簇结构和性质的研究
13
作者 张颂 程露 吴学科 《原子与分子物理学报》 CAS 北大核心 2025年第4期93-99,共7页
利用基于密度泛函理论的第一性原理对M@B_(12)N_(12)(M=Sc-Zn)团簇的几何、电子结构,电偶极性和红外吸收光谱进行详细的研究.结果显示:当B_(12)N_(12)团簇内嵌过渡金属原子后,虽然结构稳定性稍稍降低,但其化学活性得到提高,摩尔体积明... 利用基于密度泛函理论的第一性原理对M@B_(12)N_(12)(M=Sc-Zn)团簇的几何、电子结构,电偶极性和红外吸收光谱进行详细的研究.结果显示:当B_(12)N_(12)团簇内嵌过渡金属原子后,虽然结构稳定性稍稍降低,但其化学活性得到提高,摩尔体积明显增大.过渡金属原子与B_(12)N_(12)结合的过程中,除Cu和B原子外,剩余金属与N原子的Mulliken电荷出现负值.另外,金属原子的加入,不仅增加电偶极矩和极化率的值,还促使其红外吸收光谱发生红移. 展开更多
关键词 团簇 结构 性质 第一性原理
下载PDF
基于第一性原理计算单层IrSCl和IrSI的载流子迁移率
14
作者 张磊 陈起航 +1 位作者 曹硕 钱萍 《物理学报》 SCIE EI CAS CSCD 北大核心 2024年第21期246-256,共11页
基于密度泛函理论的第一性原理计算方法,系统研究了单层IrSCl和IrSI材料的载流子输运特性.声子谱计算无虚频,表明材料结构稳定,且分子动力学模拟验证了其在300 K下的热稳定性.结果显示,这两种材料均为间接带隙半导体,且在不同泛函下的... 基于密度泛函理论的第一性原理计算方法,系统研究了单层IrSCl和IrSI材料的载流子输运特性.声子谱计算无虚频,表明材料结构稳定,且分子动力学模拟验证了其在300 K下的热稳定性.结果显示,这两种材料均为间接带隙半导体,且在不同泛函下的带隙计算结果分别为:单层IrSCl在PBE和HSE06泛函下的带隙.为0.37 eV和1.58 eV,单层IrSI的带隙为0.23 eV和1.36 eV.在双轴拉伸应变下,IrSCl和IrSI的带隙逐渐减小.在应变6%时,带隙分别降至0.05 eV和0.01 eV(PBE).基于形变势理论预测,室温下单层IrSCl和IrSI的最大载流子迁移率分别407.77 cm^(2)/(V·s)和202.64 cm^(2)/(V·s).同时,基于玻尔兹曼输运方程的计算结果显示,室温下单层IrSCl和IrSI的载流子迁移率最大值分别299.15 cm^(2)/(V·s)和286.41 cm^(2)/(V·s).这些结果表明,IrSCl和IrSI单层材料在纳米电子器件领域具有潜在的应用价值. 展开更多
关键词 第一性原理计算 迁移率 二维材料
下载PDF
TC4表面TiN/Ti涂层的热腐蚀行为研究及第一性原理计算
15
作者 孙志平 郭红星 +3 位作者 唐昌伟 何光宇 李玉琴 陈永刚 《表面技术》 EI CAS CSCD 北大核心 2024年第10期156-166,共11页
目的综合评估涂层性能、延长压气机叶片的使用寿命,进行TiN/Ti涂层及冲蚀后TiN/Ti涂层的热腐蚀行为机制研究。方法进行了完整TiN/Ti涂层及冲蚀后TiN/Ti涂层300℃/120h的热腐蚀实验,腐蚀介质为95%(质量分数)Na_(2)SO_(4)+5%(质量分数)NaC... 目的综合评估涂层性能、延长压气机叶片的使用寿命,进行TiN/Ti涂层及冲蚀后TiN/Ti涂层的热腐蚀行为机制研究。方法进行了完整TiN/Ti涂层及冲蚀后TiN/Ti涂层300℃/120h的热腐蚀实验,腐蚀介质为95%(质量分数)Na_(2)SO_(4)+5%(质量分数)NaCl。冲蚀实验采用形状不规则的SiO_(2)颗粒,冲蚀角为45°,冲蚀速度为130 m/s,供砂速率为6.4 g/min。建立了完整TiN涂层、表面具有孔洞的TiN涂层及表面具有Ti液滴的TiN涂层3种第一性原理腐蚀计算模型。结果TiN/Ti涂层热腐蚀后,液滴处发生氧化并且变得疏松;样品切割边缘产生腐蚀锈迹,最终出现鼓包和裂纹;冲蚀后,涂层表面的完整性受到破坏,相较于未冲蚀区域,冲蚀坑周围更容易出现腐蚀。在热腐蚀过程中,SO_(4)^(2-)中的O和完整TiN涂层中的Ti以及液滴中的Ti电子云团接触,存在电荷转移及成键倾向,具体为Ti失电子、O得电子,腐蚀主要发生在SO_(4)^(2-)中的O与Ti之间。结论第一性原理计算结果与热腐蚀的实验结果相一致,第一性原理计算结果可以从微观上反映液滴和孔洞等缺陷对涂层热腐蚀行为的影响,能够为分析涂层的热腐蚀机制提供理论依据。 展开更多
关键词 氮化钛涂层 热腐蚀行为 冲蚀 第一性原理 电荷转移
下载PDF
Cr,Mn,Fe修饰的石墨烯表面吸附H_(2)S气敏性研究
16
作者 岳远霞 罗磊 +3 位作者 朱洪强 吴泽邦 尹开慧 杨英 《传感器与微系统》 CSCD 北大核心 2024年第11期45-48,共4页
本文利用基于密度泛函理论(DFT)的第一性原理平面波超软赝势计算方法,对H_(2)S气体分别在铬(Cr),锰(Mn),铁(Fe)修饰的石墨烯表面上吸附的行为进行了理论研究。研究结果表明:未经金属原子修饰的石墨烯表面(GN)吸附H_(2)S气体后,吸附能大... 本文利用基于密度泛函理论(DFT)的第一性原理平面波超软赝势计算方法,对H_(2)S气体分别在铬(Cr),锰(Mn),铁(Fe)修饰的石墨烯表面上吸附的行为进行了理论研究。研究结果表明:未经金属原子修饰的石墨烯表面(GN)吸附H_(2)S气体后,吸附能大于-0.6 eV,气体与基底之间的有效电荷密度重叠在0.1 e/Å3以下,对气体的吸附为物理吸附。由于金属的修饰,改善了石墨烯表面的比表面积及电子性质。Cr,Mn,Fe修饰的石墨烯(TM/SV⁃GN)吸附H_(2)S气体后,吸附能小于-0.8 eV,气体与基底之间的有效电荷密度重叠达到0.3 e/Å3以上,为化学吸附,有望成为H_(2)S气体传感器。从吸附后材料的光学性质来看,Fe原子修饰的石墨烯表面在可见光内具有较好的光学性能。 展开更多
关键词 3d过渡金属 石墨烯 吸附 光学性质 第一性原理
下载PDF
三对传力杆空间 RCCR机构示力副约束力分析与仿真实验
17
作者 崔超 庄森 《机械传动》 北大核心 2024年第9期123-127,共5页
过约束机构运动副约束力存在求解困难的问题,尝试将达朗贝尔原理中的约束力项分解为静态约束力和动态约束力两部分,分别求取过约束条件下的静态约束力和平衡惯性力的动态约束力,通过二者叠加的方法求解示力副总约束力。以均布三对传力... 过约束机构运动副约束力存在求解困难的问题,尝试将达朗贝尔原理中的约束力项分解为静态约束力和动态约束力两部分,分别求取过约束条件下的静态约束力和平衡惯性力的动态约束力,通过二者叠加的方法求解示力副总约束力。以均布三对传力杆空间RCCR机构为研究对象,通过上述方法求解约束力,并将求解结果与动力学仿真运算结果对比,结果具有良好的一致性。 展开更多
关键词 达朗贝尔原理 过约束 空间 RccR机构 动约束力
下载PDF
Cu(110)晶面催化还原CO_(2)制备甲酸机理的第一性原理研究
18
作者 张旭昀 汤静 +2 位作者 常庆 王勇 谭秀娟 《功能材料》 CAS CSCD 北大核心 2024年第4期4102-4110,共9页
铜基催化剂是一种高效还原CO_(2)为甲酸的绿色催化剂,明确不同晶面的还原机理对催化剂的设计及开发具有重要指导意义,但Cu(110)晶面的催化机理尚不明确。采用基于密度泛函理论的第一性原理方法对Cu(110)表面的还原机理进行了研究,系统... 铜基催化剂是一种高效还原CO_(2)为甲酸的绿色催化剂,明确不同晶面的还原机理对催化剂的设计及开发具有重要指导意义,但Cu(110)晶面的催化机理尚不明确。采用基于密度泛函理论的第一性原理方法对Cu(110)表面的还原机理进行了研究,系统研究了不同中间产物的吸附相关性质并探讨了相关的吸附机理。吸附能结果表明,CO_(2)在Cu(110)表面无法发生化学吸附,而^(*)COOH、^(*)HCOO、HCOOH分子和H原子的最稳定吸附位点分别为长桥位点、短桥位点、顶位点和HCP位点。布居数结果表明,^(*)HCOO和HCOOH分子在吸附过程中与Cu(110)表面的Cu原子形成离子键,H原子和Cu原子之间存在氢键作用,^(*)COOH分子中的C和Cu原子形成共价键。此外,电子态密度结果表明^(*)HCOO基团和Cu原子之间形成O—Cu键,^(*)COOH基团中的C和Cu原子形成C—Cu键,HCOOH分子中的O和Cu原子形成O—Cu键。相比于^(*)COOH/Cu(110)体系,^(*)HCOO/Cu(110)吸附体系的电荷密度、电荷转移量和成键能力均较强,说明CO_(2)在Cu(110)还原过程中中间体^(*)HCOO更稳定,合成路径属于更加高效的:CO_(2)→^(*)HCOO→HCOOH路径。 展开更多
关键词 电催化 二氧化碳还原 甲酸 第一性原理 铜基催化剂
下载PDF
B掺杂对单层g-C_(3)N_(4)光催化性能调控机制的第一性原理研究
19
作者 谭秀娟 杨烁 +1 位作者 张旭阳 张旭昀 《功能材料》 CAS CSCD 北大核心 2024年第8期8128-8134,共7页
光催化技术以太阳能为驱动,在环境治理、氢能制备等领域具有十分广阔的应用前景。g-C_(3)N_(4)是一种极具潜力的绿色光催化剂,但其有限的可见光响应范围以及较宽的能隙限制了其光催化性能的进一步提高。非金属元素掺杂是一种有效提升g-C... 光催化技术以太阳能为驱动,在环境治理、氢能制备等领域具有十分广阔的应用前景。g-C_(3)N_(4)是一种极具潜力的绿色光催化剂,但其有限的可见光响应范围以及较宽的能隙限制了其光催化性能的进一步提高。非金属元素掺杂是一种有效提升g-C_(3)N_(4)光催化活性的方法,采用第一性原理计算的方法研究了B元素掺杂对g-C_(3)N_(4)光催化活性的影响机理,考察了掺杂前后的电子结构以及光学性能。结果表明,g-C_(3)N_(4)(001)表面的H位点是B原子掺杂的最稳定位点,掺杂能为-7.81 eV,B元素的加入使g-C_(3)N_(4)(001)表面的能隙从未掺杂的1.468 eV降低到了0.732 eV,功函数从4.055 eV降低到3.108 eV,并提高了表面C原子的反应活性,从而使得g-C_(3)N_(4)(001)表面的光催化活性得到了有效地提高。光学性质研究表明,B元素的加入使得g-C_(3)N_(4)(001)表面发生了明显的“红移”现象,使表面的光响应能力得到了提高,从而获得了更高的光催化能力。 展开更多
关键词 g-c_(3)N_(4) 光催化 掺杂 第一性原理
下载PDF
C-H-F氛围下金刚石薄膜的低温CVD生长过程分析
20
作者 简小刚 梁晓伟 +4 位作者 姚文山 张毅 张斌华 陈哲 陈茂林 《金刚石与磨料磨具工程》 CAS 北大核心 2024年第1期15-21,共7页
基于第一性原理的密度泛函理论对C-H-F氛围下低温CVD金刚石薄膜的生长过程进行仿真分析,计算H、F原子在氢终止金刚石表面发生萃取反应的吸附能、反应热与反应能垒,并分析CF_(3)、CF_(2)、CF 3种生长基团在带有活性位点基底上的吸附。结... 基于第一性原理的密度泛函理论对C-H-F氛围下低温CVD金刚石薄膜的生长过程进行仿真分析,计算H、F原子在氢终止金刚石表面发生萃取反应的吸附能、反应热与反应能垒,并分析CF_(3)、CF_(2)、CF 3种生长基团在带有活性位点基底上的吸附。结果表明:与H原子相比,F原子更容易在氢终止金刚石表面萃出H,并以HF形式脱附,且在C-H-F氛围下有利于在低温时产生更多的活性位点;CF_(3)、CF_(2)、CF基团在吸附后的结构和吸附能绝对值都更有利于金刚石相的生成,适当提高CF_(3)、CF_(2)、CF基团的浓度有助于实现金刚石相的更高速率生长。 展开更多
关键词 cVD金刚石薄膜 沉积机制 第一性原理 吸附 表面化学反应
下载PDF
上一页 1 2 250 下一页 到第
使用帮助 返回顶部