化工学报2025，Vol.76Issue(4)：1841-1851,11.DOI:10.11949/0438-1157.20240693
硼掺杂氮基石墨烯检测变压器油中溶解气体CO和CO2的密度泛函理论研究
A density functional theory study on the sensing of dissolved gases CO and CO2 in transformer oil using boron-doped nitrogen-based graphene
摘要
Abstract
Carbon monoxide(CO)and carbon dioxide(CO2)are crucial characteristic gases for detecting transformer faults,and their components can effectively reflect the operating status of transformers.To achieve rapid and precise detection of these gases,this paper introduces a novel material,boron(B)-doped nitrogen(N)-based graphene,for detecting dissolved characteristic gases CO and CO2 in transformer oil.Utilizing density functional theory(DFT),the adsorption and activation behaviors of CO and CO2 gases on B-doped graphitic-N、pyridinic-N and pyrrolic-N graphene substrates were investigated.Theoretical discussions were conducted on the changes in geometric structure,charge density,electron density of states,and band structure of B-doped nitrogen-based graphene(BN-X/G)following the adsorption of characteristic gases.The results indicated that the adsorption energies of CO and CO2 on B-doped graphitic-N-based graphene were-0.18 and-0.20 eV,respectively,which have significant performance differences with other doped substrates and show stronger adsorption performance.Electronic localization function(ELF)configurations and Bader charge results revealed that CO and CO2 transferred charges of 0.013 e and 0.009 e to the BN-G/G substrate,respectively,strengthening the interaction between the characteristic gases and the substrate.Density of states(DOS)outcomes suggested that B doping elevated the p-band center of N-G/G and led to noticeable orbital hybridization between B and graphitic-N atoms,forming covalent bonds that facilitated enhanced adsorption performance.This study provides valuable insights into the adsorption mechanisms of dissolved characteristic gases in transformer oil on heteroatom-doped graphene materials and offers rational guidance for the design of gas sensors.关键词
变压器油/石墨烯/掺杂/吸附/CO/CO2Key words
transformer oil/graphene/doping/adsorption/CO/CO2分类
动力与电气工程引用本文复制引用
蔡天姿,张海丰,林海丹,张子龙,周鹏宇,王柏林,李小年..硼掺杂氮基石墨烯检测变压器油中溶解气体CO和CO2的密度泛函理论研究[J].化工学报,2025,76(4):1841-1851,11.基金项目
国家自然科学基金项目(22202036) （22202036）
吉林省科技发展计划项目(20230101292JC) （20230101292JC）
国网吉林省电力有限公司科技项目(2022JBGS-01) （2022JBGS-01）
