First-principles study of the interaction between reduced graphene oxide and nickel hydroxide

2nd International Conference on Materials Science, Energy Technology and Environmental Engineering

材料科学;能源学;生态环境科学

Yao, J.H.^1 ; Yin, Z.L.^1 ; Li, Y.W.^2

School of Chemistry and Chemical Engineering, Central South University, Changsha

410083, China^1

College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, Guangxi

541004, China^2

关键词: Adsorption energies;    Atomic distances;    First principles;    First-principles study;    Nickel hydroxides;    Oxygen containing groups;    Reduced graphene oxides;    Reduced graphene oxides (RGO);   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/81/1/012026/pdf
DOI  :  10.1088/1755-1315/81/1/012026

来源: IOP

【 摘 要 】

A series of reduced graphene oxide (rGO) sheet models with various oxygencontaining groups (carbonyl, epoxyl, and hydroxyl groups) were designed and the interactions between these rGO sheets and nickel hydroxide were studied using first-principles DFT (B3LYP) calculations. It is found that the adsorption energy of nickel hydroxide on rGO sheets is seriously dependent on the oxygen-containing groups on rGO. All the three oxygencontaining groups facilitate the adsorption of nickel hydroxide on rGO sheet. In particular, the adsorption between nickel hydroxide and rGO with epoxyl group is strongest among the series of (rGO) sheet models. In addition, the variations of atomic distances and charge distribution of the series of rGO sheets after absorbing nickel hydroxide were analyzed.