TAILIEUCHUNG - Density functional theory study of hydrogen electroadsorption on the pt(110) surfaces
The surface of (1×2) and (1×1) lateral unit cells. The convergence property with respect to the number of Pt layers and the k-point mesh are found. The comparison between different surface types are done. By comparing the calculated results with two different theoretical simulated data, SIESTA and VASP, we found good agreement between them. | 77 TẠP CHÍ PHÁT TRIỂN KH&CN, TẬP 20, SỐ K2-2017 Density Functional Theory Study of Hydrogen Electroadsorption on the Pt(110) surfaces Tran Thi Thu Hanh Abstract — The hydrogen adsorption on the Pt(110) and Pt(110)-(1x2) electrode surfaces has been investigated. To gain insight into detailed atomistic picture on the equilibrium coverage and structure, we have constructed a lattice gas model by determining the on-site energy and the interaction parameters using the first principles total-energy calculation. Therein atop, fcc, short bridge, long bridge and R, T, F, F’ sites for H/Pt(110) and H/Pt(110)-(1x2) are covered by hydrogen atoms under various coverage conditions 0 ML < θ < 1 ML and the total-energy calculations are done for the (1x1) and (1x2) cells. The surface of (1×2) and (1×1) lateral unit cells. The convergence property with respect to the number of Pt layers and the k-point mesh are found. The comparison between different surface types are done. By comparing the calculated results with two different theoretical simulated data, SIESTA and VASP, we found good agreement between them. Index Terms—hydrogen electroadsorption, platinum surface, density functional calculation. 1 INTRODUCTION N owadays, electrochemical surface science has become an important tool in a number of diverse fields such as microelectronics, catalysis, and fuel cells [1,2]. Because of these applications, many studies focused on the adsorption on the metal surface. Among them, the hydrogen adsorptions on Pt(111), Pt(110) and Pt(100) surfaces have been paid special attention either under the ultra-high vacuum (UHV) [2,3], or in contact with the solution [1, 4-11]. Manuscript Received on July 13th, 2016. Manuscript Revised December 06th, 2016. This research is funded by Ho Chi Minh City University of Technology - VNU-HCM, under grand number T-KHUD-201671. Tran Thi Thu Hanh is with the Computational Physics Lab., the Faculty of Applied Science, Ho Chi Minh City University .
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