Programme

P.46 -- Poster, VCTP-44

Date: Tuesday, 30 July 2019

Time: 08:30 - 10:00

Adsorption of Gas Molecules on Sawtooth Penta-Graphene Nanoribbons

Võ Văn Ớn (a), Trần Yến Mi (b), Lê Võ Phương Thuan (b), and Nguyen Thanh Tien (b)

a. Group of Computational Physics and Simulation of Advanced Materials – Faculty of Natural Sciences – University of Thu Dau Mot b. Department of Physics, College of Natural Science, Can Tho University

We have studied the adsorption of gas molecules (CO, CO2, and NH3) on sawtooth penta-graphene nanoribbons (SPGNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, density of states, and electron difference density are obtained. We find that the adsorption of CO and CO2 on SPGNRs show chemical adsorption properties, meanwhile the adsorption of NH3 shows physical adsorption properties. Gas molecules have little effect on modifying the conductance of SPGNR. We also studied to compare the absorption capacity NH3 on SPGNR at possible absorption sites. Quantum transport calculations further indicate that NH3 molecules can be detected by the SPGNRs-based sensor.

Presenter: Vo Van On