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A DFT study of hydrogen electroadsorption on the missing row Pt(1 1 0)-(1 x 2) surface


Tran Thi Thu Hanh, Nguyen Thi Thuy Hang*

Source title: 
Computational Materials Science, 138: 295-301, 2017 (ISI)
Academic year of acceptance: 

The hydrogen adsorption isotherm is reported on the missing row Pt(1 1 0)-(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 the hydrogen 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 the low coverage region. At a higher , up to 1 ML, the on-top sites of the micro-facet (F) get populated. The relative abundance of the HR and HF 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 region.