Rational molecular design of P-doped porous carbon material for the VOCs adsorption  

作　　者：Changqing Su Wentao Jiang Yang Guo Guodong Yi Zengxing Li Huan Li 

机构地区：[1]Hunan Key Laboratory of Carbon Neutrality and Intelligent Energy,School of Resources&Environment,Hunan University of Technology and Business,Changsha 410083,China [2]Xiangjiang Laboratory,Changsha 410083,China [3]School of Advanced Interdisciplinary Studies,Research Institute for Big Data&Internet Innovation,Hunan University of Technology and Business,Changsha 410083,China [4]Industry Training Center,Shenzhen Polytechnic University,Shenzhen 518055,China

出　　处：《Chinese Journal of Chemical Engineering》2025年第3期155-163,共9页中国化学工程学报(英文版)

基　　金：supported by the Open Project of Xiangjiang Laboratory(22XJ03026);the National Natural Science Foundation of China(72004060);the Provincial Natural Science Foundation of Hunan Province(2022JJ30015);the Scientific Research Project of Hunan Education Department,China(23A0457);Environmental Protection Scientific Research Project of Hunan Province(HBKT-2021021);the“Digital-intelligencet”interdisciplinary research project of Hunan University of Technology and Business(2023SZJ22).

摘　　要：The objective of this study was to identify and synthesize functional groups for the efficient adsorption of volatile organic compounds(VOCs)through a combination of theoretical calculations,molecular design,and experimental validation.The density functional theory(DFT)calculation,focusing on the P-containing functional groups,showed that methanol adsorption was dominated by the electrostatic interaction between the carbon surface and methanol,while toluene was mainly trapped through π-π dispersive interaction between toluene molecule and functional group structure.The experimental results showed the phosphorus-doped carbon materials(PCAC)prepared by directly activating potassium phytate had a phosphorus content of up to 4.5%(atom),mainly in the form of C-O-P(O)(OH)_(2).The material exhibited a high specific area(987.6m^(2)·g^(-1))and a large adsorption capacity for methanol(440.0 mg·g^(-1))and toluene(350.1 mg·g^(-1)).These properties were superior to those of the specific commercial activated carbon(CAC)sample used for comparison in this study.The adsorption efficiencies per unit specific surface area of PCAC were 0.45 mg·g^(-1) m^(-2) for methanol and 0.35 mg·g^(-1)·m^(-2) for toluene.This study provided a novel theoretical and experimental framework for the molecular design of polarized elements to enhance the adsorption of polar gases,offering significant advancements over existing commercial solutions.

关 键 词：Molecular design Doped porous carbon VOCS ADSORPTION Density functional theory 

分 类 号：X511[环境科学与工程—环境工程]