文献类型：期刊文献

英文题名：Quantum chemical calculations and molecular dynamics simulations to investigate the mechanism of interaction of six dye levelers with copper surface

作者：Li, Xuyang[1];Zou, Peikun[1];Chen, Xin[1];Wang, Limin[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai Key Lab Funct Mat Chem, 130 Meilong Rd, Shanghai 200237, Peoples R China; East China Univ Sci & Technol, Inst Fine Chem, Sch Chem & Mol Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2024

卷号：961

外文期刊名：JOURNAL OF ELECTROANALYTICAL CHEMISTRY

收录：;EI(收录号：20241515876395);WOS:【SCI-EXPANDED(收录号:WOS:001225048000001)】；

基金：This research was financially supported by the National Natural Science Foundation of China (21772039, 21272069) and Sinopec Seeding Program (ZC0607-0869) , and we gratefully acknowledge financial support from the Central Universities and Science and Technology Commission of Shanghai Municipality (21DZ2305000) . Support from the Fundamental Research Funds for the Central Universities (SLA13223001) .

语种：英文

外文关键词：Dye leveler; Copper Surface adsorption; Quantum chemistry; Molecular Dynamics

摘要：Six dye levelers are researched by quantum chemical calculations and molecular dynamics simulations. The electrostatic potential (ESP) and Hirshfeld charge of the levelers were calculated to compare the physical factors affecting their adsorption capacity (electrostatic effects) and to analyse the possible physical adsorption sites for each leveler. The average localised ionisation energy (ALIE) and the condensed Fukui function (CFF) of the levelers were calculated to compare the chemical factors (reactivity) affecting their adsorption capacity and to analyse the possible chemisorption sites for each leveler. On this basis, the adsorption capacity of the six levelers on the surface of Cu(1 1 1) at different temperatures was investigated through molecular dynamics simulations, and the adsorption characteristics of the six levelers were summarised.