检索结果-南通市图书馆

active site identification and engineering during the dynamic evolution of copper-based catalysts for electrocatalytic CO_(2) reduction

引用

Science China Chemistry 2023年第1期66卷 78-95页

作者： Bangwei Deng Xueyang Zhao Yizhao Li Ming Huang Shihan Zhang Fan Dong Yangtze Delta Region Institute(Huzhou) University of Electronic Science and Technology of ChinaHuzhou 313001China Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 611731China Key Laboratory of Microbial Technology for Industrial Pollution Control of Zhejiang Province College of EnvironmentZhejiang University of TechnologyHangzhou 310014China

To date,copper-based catalysts are one of the most prominent catalysts that can electrochemically reduce CO_(2)towards highvalue fuels or chemicals,such as ethylene,ethanol,and acetic ***,the chemically active feature of Cu-based catalysts hinders the understanding of the intrinsic catalytic active sites during the initial and the operative processes of electrochemical CO_(2)reduction(CO_(2)RR).The identification and engineering of active sites during the dynamic evolution of catalysts are thereby vital to further improve the activity,selectivity,and durability of Cu-based catalysts for high-performance CO_(2)*** this regard,four triggers for the dynamic evolution of catalysts were introduced in ***,three typical active-site theories during the dynamic reconstruction of catalysts were *** addition,the strategies in catalyst design were summarized according to the latest reports of Cu-based catalysts for CO_(2)RR,including the tuning of electronic structure,controlling of the external potential,and regulation of local catalytic ***,the conclusions and perspectives were provided to inspire more investigations and studies on the intrinsic active sites during the dynamic evolution of catalysts,which could promote the optimization of the catalyst system to further improve the performance of CO_(2)RR.

关键词： active site dynamic reconstruction copper-based catalysts electrochemical CO_(2)reduction local catalytic environment

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

The Surface Groups and active site of Fibrous Mineral Materials

引用

Journal of Wuhan University of Technology(Materials Science) 2004年第3期19卷 94-97页

作者：董发勤 Southwest University of Science and Technology

The exposed and transformed groups of fibrous brucite,wollastonite,chrysotile asbestos,sepiolite,palygorskite,clinoptilolite,crocidolite and diatomaceous earth mineral materials are analyzed by IR spectra after acid and alikali etching,strong mechanical and polarity molecular *** results show the active sites concentrate on the ends in stick mineral materials and on the defect or hole edge in pipe mineral *** inside active site of mineral materials plays a main role in small molecular *** shape of minerals influence their distribution and density of active *** strong mechanical impulsion and weak chemical force change the active site feature of minerals,the powder process enables minerals exposed more surface group and more combined *** surface processing with the small polarity molecular or the brand of middle molecular may produce ionation and new coordinate bond,and change the active properties and level of original mineral materials.

关键词： fibrous minerals surface groups active site

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

Modification of active site for CO2 Hydrogenation on Cu（211） Surface by Doping Transition Metals

Modification of Active Site for CO2 Hydrogenation on Cu（211...

引用

第十三届全国量子化学会议

作者： Mao Peng Riguang Zhang Baojun Wang Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of Technology

It is generally believed that Cu is the active phase for CO hydrogenation. Thus, characterizing the active sites of catalysts is crucial to developing novel methods for heterogeneous catalysts [1], further, the activity and selectivity of heterogeneous catalysts can be improved by modifying active sites[2,3]. In this study, density functional theory（DFT） calculations are used to explore the reaction mechanisms of CO hydrogenation on Cu（211） surface doped by the promoters of Ti, Mn, Rh, Ni, Pd, Pt（see Fig. 1）. Both the formate pathway and the reverse water-gas shift（RWGS） are considered. The results show that the formate pathway is an optimal pathway on MCu（211）(M=Ti, Mn, Rh, Ni, Pd, Pt) surface, whereas, the reverse water-gas shift（RWGS） on pure Cu（211） is more favorable. The energy barrier of formate pathway increases in the sequence: TiCu（211）

关键词： CO2 hydrogenation modification active site synergy

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

Binuclear Manganese（Ⅱ） Model Complex for the active site of Catalase

Binuclear Manganese（Ⅱ） Model Complex for the Active Site ...

引用

中国化学会第28届学术年会

作者： Ying-Ji Sun *,Qian-Qian Huang,Juan-Hong Dou,Shi-Qi Huang,Ming-Yue Gang Dalian University of Technology,Dalian,116024

＜正＞Hydrogen peroxide is a by-product of aerobic respiration.H2O2 is not an extremely toxic compound,but it generates the highly toxic reactive oxygen species（ROS） such as hydroxyl radical in the organism,and they... 详细信息

关键词： Manganese catalase active site model complex dimaganese complex

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

Determination of structure-activity relationships between fentanyl analogs and human μ-opioid receptors based on active binding site models

引用

Neural Regeneration Research 2011年第4期6卷 267-276页

作者： Ming Liu Xiaoli Liu Ping Wan Qiangsan Wu Wenxiang Hu College of Life Science Capital Normal University Beijing 100048 China Department of Chemistry Capital Normal University Beijing 100048 China

Fentanyl is a potent and widely used clinical narcotic analgesic, as well as a highly selective IJ-opioid agonist. The present study established a homologous model of the human μ-opioid receptor; an intercomparison of three types of μ-opioid receptor protein sequence homologous rates was made. The secondary receptor structure was predicted, the model reliability was assessed and verified using the Ramachandran plot and ProTab analysis. The predictive ability of the CoMFA model was further validated using an external test set. Using the Surflex-Dock program, a series of fentanyl analog molecules were docked to the receptor, the calculation results from Biopolymer/sitelD showed that the receptor had a deep binding area situated in the extracellular side of the transmembrane domains （TM） among TM3, TM5, TM6, and TMT. Results suggested that there might be 5 active areas in the receptor. The important residues were Asp147, Tyr148, and Tyr149 in TM3, Trp293, and His297 in TM6, and Trp318, His319, Ile322, and Tyr326 in TM7, which were located at the 5 active areas. The best fentanyl docking orientation position was the piperidine ring, which was nearly perpendicular to the membrane surface in the 7 TM domains. Molecular dynamic simulations were applied to evaluate potential relationships between ligand conformation and fentanyl substitution.

关键词： μ-opioid receptor fentanyl analogs agonist active site structure-activity relationship

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

Progress and perspectives for engineering and recognizing active sites of two-dimensional materials in CO_(2) electroreduction

引用

Science China Chemistry 2022年第3期65卷 428-440页

作者： Xingchen Jiao Zexun Hu Li Li Yang Wu Kai Zheng Yongfu Sun Yi Xie Hefei National Laboratory for Physical Sciences at Microscale University of Science and Technology of ChinaHefei 230026China Institute of Energy Hefei Comprehensive National Science CenterHefei 230031China

Carbon dioxide electroreduction usually suffers from low catalytic activities and debatable reaction mechanisms at present. That may be primarily ascribed to the high energy barrier for carbon dioxide activation over the conventionally fabricated catalysts and the infeasibility of traditional characterization techniques for unveiling the evolution of active sites and reactive intermediates. Two-dimensional(2 D) materials, which possess the active sites with high proportion, high activity and high uniformity, can act as ideal models to manipulate the active sites and understand structure-property relationship. In this review, we overview the boosted carbon dioxide activation by the intrinsic peculiar electronic states of 2D catalysts and the charge localization effect induced by chemical modification of two-dimensional catalysts. We also summarize the recognition of the structural evolutions for active sites in two-dimensional catalysts by means of in situ X-ray diffraction pattern and in situ X-ray absorption spectroscopy. Moreover, we emphasize the detection of the reactive intermediates on active sites in two-dimensional catalysts via in situ Raman spectroscopy and in situ Fourier transform infrared spectroscopy. Finally, we end this review with an outlook on the unresolved issues and future development of carbon dioxide electroreduction.

关键词： two-dimensional materials carbon dioxide electroreduction active site CO_(2)activation in situ characterization techniques

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

Kinetics and mechanistic insights into the active sites of Au catalysts for selective propylene oxidation

引用

Nano Research 2023年第5期16卷 6220-6227页

作者： Qianhong Wang Zhihua Zhang Keng Sang Wenyao Chen Gang Qian Jing Zhang Xinggui Zhou Xuezhi Duan State Key Laboratory of Chemical Engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China

Identification of the catalytically active sites emerges as the prerequisite for an atomic-level comprehensive understanding and further rational design of highly efficient ***,we demonstrate a kinetics strategy to identify the active sites of Au catalyst for the disentanglement of geometric and electronic effects on the selective oxidation of propylene to *** the Ti-containing titanium-silicalite-1(TS-1)and Ti-free silicalite-1(S-1)were employed as supports to immobilize Au catalysts,which were investigated by a combination of multiple characterization,kinetics analysis,crystal structure *** Au(111)sites are identified as the main active site for acrolein formation,while their electronic effects are highly relevant to the presence or absence of ***,propylene epoxide(PO)formation mainly involves the co-participation of Au and Ti sites,the proximity between Au and Ti sites is found to have less influences on PO formation in a certain *** comparison,acrolein is very likely to generate over Au(111)sites via the hydrogen-assisted O_(2) activation to oxygenated species for its oxidizing *** insights gained here could guide the design and preparation of Au catalysts for selective propylene oxidation.

关键词： propylene oxidation Au catalysts active site geometric and electronic effects Au-Ti proximity

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

Dynamic active sites on plasma engraved Ni hydroxide for enhanced electro-catalytic urea oxidation

引用

Journal of Energy Chemistry 2022年第8期31卷 150-158,I0005页

作者： Dan Li Yuefeng Zhang Xiaomin Zhou Chao Huang Ying Wen Liangliang Liu Qingwei Li Yue Xu Yuzheng Wu Qingdong Ruan Yinghe Ma Fangyu Xiong Dezhi Xiao Pei Liu Guomin Wang Babak Mehrjou Bin Wang Hao Li Rongsheng Chen Hongwei Ni Zhiyuan Zeng Paul K.Chu Department of Physics Department of Materials Science and Engineeringand Department of Biomedical EngineeringCity University of Hong KongTat Chee AvenueKowloon 999077Hong KongChina The State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and TechnologyWuhan 430081HubeiChina Catalysis Theory Center Department of PhysicsTechnical University of Denmark2800 Kongens LyngbyDenmark

The urea oxidization reaction(UOR)is an important anodic reaction in electro-catalytic energy ***,the sluggish reaction kinetics and complex catalyst transformation in electrocatalysis require activity improvement and better mechanistic understanding of the state-of-the-art Ni(OH)_(2) ***,by utilizing low-temperature argon(Ar)plasma processing,tooth-wheel Ni(OH)_(2) nanosheets self-supported on Ni foam(Ni(OH)_(2)-Ar)are demonstrated to have improved UOR activity compared to conventional Ni(OH)_(2).The theoretical assessment confirms that the edge has a smaller cation vacancy formation energy than the basal plane,consequently explaining the structural *** and quasi-operando methods are employed to investigate the dynamic evolution of the Ni(OH)_(2) film in *** crucial dehydrogenation products of Ni(OH)_(5)O^(-)intermediates are identified to be stable on the etched edge and explain the enhanced UOR in the low potential *** addition,the dynamic active sites are monitored to elucidate the reaction mechanism in different potential ranges.

关键词： Urea oxidization reaction Ni hydroxide Plasma processing Dehydrogenation active site

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

Role of catalyst surface-active sites in the hydrogenation ofα,β-unsaturated aldehyde

引用

Frontiers of Chemical Science and Engineering 2024年第6期18卷 41-69页

作者： Haixiang Shi Tongming Su Zuzeng Qin Hongbing Ji School of Chemistry and Chemical Engineering Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification TechnologyGuangxi UniversityNanning 530004China Zhejiang Green Petrochemical and Light Hydrocarbon Transformation Research Institute Zhejiang University of TechnologyHangzhou 310014China

As an important technology in fine chemical production,the selective hydrogenation ofα,β-unsaturated aldehydes has attracted much attention in recent *** the process ofα,β-unsaturated aldehyde hydrogenation,a conjugated system is formed between>C=CC=O,leading to hydrogenation at both ends of the conjugated system,which competes with each other and results in more complex ***,improving the reaction selectivity is also difficult in industrial ***,many researchers have reported that surface-active sites on catalysts play a crucial role inα,β-unsaturated aldehyde *** review attempts to summarize recent advances in understanding the effects of surface-active sites(SASs)over metal catalysts for enhancing the process of *** construction strategies and roles of SASs for hydrogenation catalysts are *** attention has been given to the adsorption configuration and transformation mechanism ofα,β-unsaturated aldehydes on catalysts,which contributes to understanding the relationship between SASs and hydrogenation *** addition,recent advances in metal-supported catalysts for the selective hydrogenation ofα,β-unsaturated aldehydes to understand the role of SASs in hydrogenation are briefly ***,the opportunities and challenges will be highlighted for the future development of the precise construction of SASs.

关键词： α,β-unsaturatedd aldehydes hydrogenation active site cinnamaldehyde

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

Investigation on the surface active sites variation of mineral dusts

引用

Journal of Central South University 2001年第3期13卷 169-174页

作者： DONG Fa-qin, WAN Pu, FENG Qi-ming, SONG Gong-bao, PENG Tong-jiang (Institute of Mineral Materials and Applications, Southwest University of Science and Technology, Mianyang 621002, China) 1. Institute of Mineral Materials and Applications Southwest University of Science and Technology 621002 Mianyang China

The paper analyzed the groups naked and the transformed of fibrous brucite, wollastonite, chrysotile asbestos, sepiolite, palygorskite, clinoptilolite, crocidolite and diatomaceous earth mineral dusts by using IR under acid and alkali etched, strong mechanical and polarized molecular interaction. The results show that the active site focuses on ends in stick dusts and on defects or hole edges in pipe dusts. The inside active sites of dusts play the main role in small molecular substance. The shape of dusts affects their distributions and densities of active sites. The strong mechanical and weak chemical force make the active site feature of minerals change, the powder process brings about more naked surface groups and more combined types. The dust activity relates to the type, contribution, and naked level of surface groups. The studied dust surface groups are mainly as follows: OH?, Mg(OH)?, Si-O-Si, Ca-O-Si, -Mg-OH2,-Al(Si)-OH, -Mg(Ca)-OH2, Ca-O,-Si???OH, Mg(Fe)-OH. Due to the difference of surface composition and structure, the minerals have a large disparity on activity and character of surface groups. The one side surface group of chrysotile layer is the same as fibrous brucite and stripped layer with more naked group. The fibrous sepiolite and palygorskite surface OH? similar to crocidolite is naked with their surface structural defects and cleavage. The more development of mineral defects, the higher of OH? (H2O+) content, the main H2O+ of clinoptilolite is partly transformed into H+, NH 4 + or OH?. The acid etched process may change OH? concentration, distribution and increase the defects and porosity of mineral fiber surface. The alkali etched has no effect on Si-O, Si-OH etc. and destroyed Al-O, Al-OH? acid site of sepiolite, palygorskite and clinoptilolite. Some surface groups of remnant differ from original dusts. The surface process of small polarized molecular or middle moleular’s branch may produce ionation and new coordinate bond, and change the acti

关键词： mineral dusts surface group active site

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

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：