Programme

O.25 -- Oral, VCTP-45

Date: Wednesday, 14 October 2020

Time: 17:00 - 17:20

Online presentation

DFT study of water monomer adsorption on Nitrogen and Boron doped graphene

Do Ngoc Son (1,2,*), Thanh Ngoc Pham (1,2), Thi Tan Pham (1,2)

(1) Ho Chi Minh City University of Technology, 268 Ly Thuong Kiet Street, Ward 14, District 10, Ho Chi Minh City, Vietnam; (2) Vietnam National University Ho Chi Minh City, Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam; (*) dnson@hcmut.edu.vn

Understanding the interaction between water and graphene is crucial for numerous practical applications of graphene such as water purification, desalination, and electrocatalysis. Herein, we provide the atomistic understanding of interfacial interactions of H2O/graphene by addressing the adsorption of a single water monomer on the pristine graphene, and Nitrogen-, and Boron-doped graphene using self-consistent van der Waals Density Functional (vdW-DF) method. The water monomer adsorption on the pristine graphene is revisited by using several vdW-DFs and vdW dispersion corrections, in which our results are consistent with quantum chemistry calculations. We find that by replacing C atoms of graphene with N or B atoms, interactions between water and the doped graphene surfaces are enhanced, but the water monomer is still physisorbed on the doped graphene. Unlike an independent orientation of water monomer on the pristine graphene, water is found to be preferable to adsorb on N-, and B- doped graphene with on-site O-down, and H-down geometries, respectively. The electronic structure is analyzed in detail. The increase in adsorption strength and the change in adsorbed geometries indicate that the wettability of graphene can be tailored by the chemical doping. Acknowledgement: This research was funded by Vietnam National University in Ho Chi Minh City under grant number C2020-20-39.

Presenter: Ngoc Son Do