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高催化活性M-BHT(M=Co,Cu)电催化还原CO_(2)为CH_(4)的密度泛函理论研究
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作者 杨涛 姚会影 +3 位作者 李青 郝伟 迟力峰 朱嘉 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2021年第4期1268-1275,共8页
具有独特电子结构和丰富催化位点的二维金属有机框架材料是具有高活性的CO2还原反应的电催化剂.本文基于密度泛函理论(DFT)计算,发现单层Co-BHT(BHT=benzenehexathiol,苯六硫醇)将CO2还原为CH4时具有很高的催化活性.吉布斯自由能变化计... 具有独特电子结构和丰富催化位点的二维金属有机框架材料是具有高活性的CO2还原反应的电催化剂.本文基于密度泛函理论(DFT)计算,发现单层Co-BHT(BHT=benzenehexathiol,苯六硫醇)将CO2还原为CH4时具有很高的催化活性.吉布斯自由能变化计算结果表明,在Co-BHT上将CO2还原成CH4的最佳反应路径为CO_(2)→^(*)COOH→^(*)CO→*CHO→^(*)CHOH→*CH→*CH_(2)→^(*)CH_(3)→CH_(4);整个反应的速度控制步骤为*CO→*CHO;速度控制步骤的吉布斯自由能变化(ΔGL)为0.66 eV,比在二维Cu-C3N4(ΔG_(L)=0.75 eV)和传统的Cu(211)表面(ΔG_(L)=0.74 eV)将CO2还原为CH4的吉布斯自由能变化都小.而在单层Cu-BHT表面的反应路径和速度控制步骤(CO2→^(*)COOH)与Co-BHT均不同,且ΔG_(L)为0.76 eV.与Cu-BHT相比,Co-BHT将CO_(2)还原为CH_(4)的ΔG_(L)更低,这可能归因于Co-BHT的d能带中心高于Cu-BHT,导致Co-BHT与中间体的相互作用更强. 展开更多
关键词 二氧化碳还原反应 二维电催化剂 密度泛函理论 电催化机理 吉布斯自由能
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Interfacial molecular assembly and surface patterning 被引量:1
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作者 ZOU Bo ZHANG Li +2 位作者 WU Lixin chi lifeng ZHANG Xi 《Chinese Science Bulletin》 SCIE EI CAS 2001年第14期1152-1155,共4页
Based on a brief review of the traditional surface patterning research, this article introduces the recent progress in the research on surface patterning via molecular self-assembly. Because the size scale of molecula... Based on a brief review of the traditional surface patterning research, this article introduces the recent progress in the research on surface patterning via molecular self-assembly. Because the size scale of molecular self-assemblies is in the range of 1-100 nm, the method of molecular self-assembly can easily lead to the construction of ordered structures in nanometer scale, and thus break through the size limit of traditional lithography. Some novel ways of molecular self-assembly for surface patterning are particularly introduced in this review, including supramo-lecular architecture at interface, chemisorption of dendron thoils, and surface aggregation of bolaform amphiphiles. Provided that we know more and more about the basic principles governing the surface morphology, it is believed that interfacial molecular assembly would be a very competitive supramolecular technique, and a potential application in many fields such as surface property adjustment, organic patterned devices, surface molecular 展开更多
关键词 MOLECULAR SELF-ASSEMBLY patterned SURFACE nanostruc- tures.
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Influence of SAM Quality on the Organic Semiconductor Thin Film Gas Sensors 被引量:1
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作者 ZHU Lunan WANG Zi +4 位作者 LU Jie ZHOU Xu ZENG Zhoufang HUANG Lizhen chi lifeng 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2022年第2期510-515,共6页
Gas sensors based on organic semiconductors receive tremendous attentions owing to their advantages on high selectivity and room temperature operation. However, until now, most organic semiconductor based sensors stil... Gas sensors based on organic semiconductors receive tremendous attentions owing to their advantages on high selectivity and room temperature operation. However, until now, most organic semiconductor based sensors still suffered from problems, such as low sensitivity, slow response/recovery speed and poor stability. In addition, a clear correlation between the sensing performance and the film property is still absent. Herein, we report the investigation on sensing performance of a series of organic films with various morphologies. By simply adjusting the quality of self-assembled monolayer(SAM) on the silicon wafer surface, we obtain organic semiconductor 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene) films with varied morphologies and different charge transport abilities. The film with a small grain size and a continuous morphology presents the highest sensing performance to NO2, with a sensitivity up to 730%/ppm(ppm=parts per million, vo-lume ratio). We thus reveal that the high sensitivity of the organic film is evident related with the charge transport ability and initial conductivity of the films, as well as the morphologies of both modification layer and the active films. 展开更多
关键词 Self-assembled monolayer Gas sensor Organic semiconductor Thin film growth
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Improving the Performance of TIPS-pentacene Thin Film Transistors via Interface Modification 被引量:1
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作者 ZHU Xiaofei ZHANG Xiaodong +2 位作者 HUANG Lizhen WANG Zi chi lifeng 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2018年第1期151-154,共4页
Understanding the structure-performance relationship is crucial for optimizing the performance of organic thin film transistors. Here, two interface modification methods wereapplied to modulate the thin film morpholog... Understanding the structure-performance relationship is crucial for optimizing the performance of organic thin film transistors. Here, two interface modification methods wereapplied to modulate the thin film morphology of the organic semiconductor, 6,13-bis(triisopropylsilylethynyl)pentacene(TIPS-pentacene). The resulting different film morphologies and packing structures led to distinct charge transport abilities. A substantial 40-fold increase in charge carrier mobility was observed on the octadecyltrichlorosilane(OTS)-modified sample compared to that of the transistor on the bare substrate. A better charge mobility greater than 1 cm^2· V^-1· s^-1 is realized on the p-sexiphenyl(p-6P)- modified transistors due to the large grain size, good continuity and, importantly, the intimate π-π packing in each domain. 展开更多
关键词 Organic semiconductor Organic thin film transistor Molecular packing
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Recent Progresses on the High Performance Organic Electrochemical Transistors
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作者 JIANG Xingyu WANG Qi +3 位作者 WANG Zi DONG Bin HUANG Lizhen chi lifeng 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2021年第5期975-988,共14页
Organic electrochemical transistor(OECT)with bulk current modulation capability based on the ion penetration into the organic semiconducting channel exhibits unique features,including high transconductance,low voltage... Organic electrochemical transistor(OECT)with bulk current modulation capability based on the ion penetration into the organic semiconducting channel exhibits unique features,including high transconductance,low voltage and large capacitance.The high current at a low voltage,together with the compatibility with aqueous environment,makes OECT particularly suitable for bioelectronic applications,such as biological interfacing,printed logic circuitry and neuromorphic devices. 展开更多
关键词 TRANSISTOR CAPACITANCE compatibility
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Themed Issue on Women in Chemistry
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作者 chi lifeng YU Jihong 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2021年第5期I0001-I0002,共2页
Female chemical scientists are an important talent resource in chemical research world-wide,paticularly in China,with many extrordinary women in all disciplines of chemistry.The special issue on Women in Chemistry aim... Female chemical scientists are an important talent resource in chemical research world-wide,paticularly in China,with many extrordinary women in all disciplines of chemistry.The special issue on Women in Chemistry aims to demonstrate the importance of women in various fields of chemistry and encourage young female scientists to enhance their professional confidence,which is conducive to promoting chemical research. 展开更多
关键词 chemistry. ordinary encourage
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Geometric and Electronic Behavior of C60 on PTCDA Hydrogen Bonded Network
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作者 LI Ling LI Xuechao +3 位作者 TANG Yanning XU Zhichao ZHANG Haiming chi lifeng 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2020年第1期81-85,共5页
Self-assembled supramolecular networks are promising spacer layer for electronic decoupling from the metal substrate.However,the mechanism behind of how the intrinsic electronic structure of spacer layers affects the ... Self-assembled supramolecular networks are promising spacer layer for electronic decoupling from the metal substrate.However,the mechanism behind of how the intrinsic electronic structure of spacer layers affects the adsorbate is still unclear.Here a hydrogen bonded network composed of n-type semiconducting molecules 3,4,9,10-perylene-tetracarboxylic-dianhydride(PTCDA)is prepared under ultra-high vacuum to serve as a spacer layer for functional organics C60 on Au(111).The geometric and electronic information of C60 was investigated by scanning tunneling microscopy and scanning tunneling spectroscopy(STM/STS)at 5 K.Effective decoupling from the metal surface yields an energy gap of 3.67 eV for C602nd,merely considering the HOMO-LUMO peak separation.The broadening of resonance peaks in STS measurements however indicates unneglected interlayer interactions in this hetero-organic system.Moreover,we scrutinize the nucleation sites of C60 on PTCDA layer and attribute this to the decreased diffusion capability on a less dense molecular arrangement possessing inhomogeneous spatial distribution of unoccupied molecular orbitals. 展开更多
关键词 Electronic decoupling Scanning tunneling microscopy/spectroscopy C60 3 4 9 10-Perylene-tetracarbo-xylic-dianhydride(PTCDA)
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