Program

P.44 -- Poster, NCTP-42

Date: Wednesday, 2 August 2017

Time: 08h30 - 10h00

The DFT Study of the Hydrogen Electroadsorption on the Missing Row Pt(110)-(1×2) Surface.

Tran Thi Thu Hanh

The Faculty of Applied Science, The Ho Chi Minh City University of Technology, Ho Chi Minh City, Vietnam.

The hydrogen adsorption isotherms are reported on the missing row Pt (110)-(1×2) within the conventional ultrahigh vacuum (UHV) surface modeling. They are evaluated by the combination of the density functional theory (DFT) and the Monte Carlo (MC) simulations. The binding energy for adsorption is found to depend strongly on the hydrogen coverage. The short bridge sites on the ridge (R) are found to be the strongest binding sites at low coverage. At a higher H coverage, up to 1ML, the on-top sites of the micro-facet (F) get populated. The relative abundance of the H_R and H_F are investigated. The influence of the exposed ridge atoms on the adsorption properties are found to be negligible at 1/3 ML, and the presence of the trough atoms have the most influence at the intermediate coverage. Acknowledgment: This research is funded by Vietnam National University HoChiMinh City (VNU-HCM) under grant number C2016-20-11.

Presenter: Tran Thi Thu Hanh