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Sub-nanopores-containing N,O-codoped porous carbon from molecular-scale networked polymer hydrogel for solid-state supercapacitor

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Chinese Chemical Letters 2021年第3期32卷 1111-1116页

作者： Meiling Wang Tianyuan Zhang Mingzhu Cui Weifeng Liu Xuguang Liu Jianwei Zhao Jiadong Zhou Institute of New Carbon Materials Taiyuan University of TechnologyTaiyuan 030024China College of Material and Textile Engineering Jiaxing UniversityJiaxing 314001China Department of Chemistry University of WashingtonSeattleWashington 98195United States School of Materials Science and Engineering Nanyang Technological UniversitySingapore 639798Singapore Institute of Crystalline Materials Shanxi UniversityTaiyuan 030006China

A template-free carbonization-activation route is developed to fabricate sub-nanopore-containing porous carbon by using a novel polypyrrole(PPy)hydrogel as a precursor.This design of PPy hydrogel precursor containing molecular-scale grids(diameter~2.0 nm)allows for homogeneous N,O-codoping into the porous carbon scaffold during the pyrolysis process.A subsequent activation step produces activated porous carbons(APCs)with tailored pore structures,which renders the APCs abundant subnanopores on their surface to increase the specific capacitance as extra capacitance sites.Coupled with large specific surface area and abundant heteroatoms,the optimized APC4/1 displays excellent specific capacitance of 379 F/g for liquid-state supercapacitor and 230 F/g for solid-state supercapacitor.The solid-state supercapacitor shows a high energy density of 22.99 Wh/kg at power density of 420 W/kg,which is higher than most reported porous carbon materials and satisfy the urgent requirements of elementary power source for electric vehicles.Moreover,this method can be easily modified to fabricate sub-nanopore-containing porous carbons with preferred structures and compositions for many applications.

关键词： Hydrogel Sub-nanopores Carbonization-activation Porous carbon heteroatomdoping Solid-state supercapacitor

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First-principles study of methanol adsorption on heteroatom-doped phosphorene

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Chinese Chemical Letters 2019年第1期30卷 207-210页

作者： Dongdong Liu Yongliang Shi Li Tao Dafeng Yan Ru Chen Shuangyin Wang State Key Laboratory of Chem/Bio-Sensing and Chemometrics Provincial Hunan Key Laboratory for Graphene Materials and Devices College of Chemistry and Chemical Engineering Hunan University ICQD/Hefei National Laboratory for Physical Sciences at Microscale and Key Laboratory of Strongly-Coupled Quantum Matter Physics Chinese Academy of Sciences and Department of Physics University of Science and Technology of China Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province Shenzhen University Shenzhen Research Institute of Hunan University

First-principles calculations based on van der Waals(vdW) corrected density functional theory(DFT) are firstly employed to investigate the adsorption of methanol(CH_3OH) gas molecule on pristine and Xdoped phosphorene( =B, C, N and O). The CH_3OH gas molecule is placed on the top of different phosphorene surfaces, the whole adsorption systems are fully optimized by using Vienna ab initio simulation package(VASP). The calculation results demonstrate that both pristine and heteroatomdoped phosphorene are sensitive to CH_3OH gas molecule with a moderate adsorption energy and an excellent charge transfer. Among all the investigated adsorption configurations, CH_3OH gas molecule is physically absorbed on pristine phosphorene and heteroatom-doped phosphorene. The N and O doping improve the adsorption of phosphorene with CH_3OH gas molecule, while B and C doping are almost not beneficial compared to the pristine phosphorene. The results suggest that N-doped and O-doped phosphorene are ideal candidates used for CH_3OH gas sensing.

关键词： Methanol adsorption Gas sensing heteroatomdoping Phosphorene Density functional theory calculation

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