双酚A在Fe(OH)_3修饰电极上的微萃取、电催化研究（英文）  

Quantum chemical studyon micro extractions and electrocatalytic oxidation of bisphenol A at ferric hydroxide colloidal particles modified carbon paste electrode

作　　者：朱永春[1,2] 巩春侠 李飞 那宝双 王佳[2] 辛士刚[2] ZHU Yongchun;GONG Chunxia;LI Fei;NA Baoshuang;WANG Jia;XIN Shigang(Institute of Catalysis for Energy and Environment,Shenyang Normal University,Shenyang 110034,China;College of Chemistry and Chmical Engineering,Shenyang Normal University,Shenyang 110034,China;College of Material Science and Engineering,Hebei University of Engineering,Handan 056038,China;Chemistry Section,Beipiao First Senior Middle School Liaoning,Beipiao 122100,China)

机构地区：[1]沈阳师范大学能源与催化研究所,沈阳110034 [2]沈阳师范大学化学与化工学院,沈阳110034 [3]河北工程大学材料科学与工程学院,河北邯郸056038 [4]辽宁省北票市高级中学化学组,辽宁北票122100

出　　处：《沈阳师范大学学报（自然科学版）》2018年第4期358-368,共11页Journal of Shenyang Normal University:Natural Science Edition

基　　金：Project supported by the National Natural Science Foundation of China(20875063)

摘　　要：石墨粉表面进行氢氧化铁胶体粒子化学修饰,将修饰后的石墨粉与甲基硅油混合成碳糊制得碳糊电极。在修饰的碳糊电极上,双酚A给出了一个电化学催化氧化峰,与未修饰的碳糊电极和相同面积的碳电极相比氧化峰分别负移了246和262mV,氧化鞥电流分别增加了42.7%和10倍。为深入了解这一催化行为,基于38个碳构成的石墨烯代表石墨粉表面,与双份A及氢氧化铁构成的分子簇模型在真空条件下进行半经验量子化学方法 PM7理论研究,结果进一步表明,双酚A经历了液-固相微萃取,随后为电化学催化氧化过程,理论计算结果与实验结果具有很好的一致性。The graphite powder surface is chemically modified by ferric hydroxide colloidal particles,and used to make a carbon paste electrode.At the modified electrode,biphenol A shows an electrochemical catalytic oxidation with oxidation peak potentials negatively shifted about 246 and262 mV,and peak current increase of 42.7% and 10 times compared with unmodified CPE and carbon electrode with same geometric area.Respectively.In order to understand this catalytic behavoir,a PM7 Semi-empirical quantum chemical method in MOPAC2012 software was used in the study of electrochemical catalytic activity of the system based on the molecular cluster models of apiece of graphene with 38 carbon atoms as the surface of graphite powder,BPA under vacuum conditions.The quantum chemical results are further analyzed with molecular descriptors,and the results are accord well with the experimental results.

关 键 词：PM7半经验分子轨道理论方法 双份A 化学修饰碳糊电极 电化学催化氧化 氢氧化铁胶粒 

分 类 号：O646.5[理学—物理化学]