TY - JOUR AU - Hoa Nguyen AU - Phi Nguyen AU - Thien Nguyen AU - Dao Chau AU - Hanh Tran PY - 2020/11/21 Y2 - 2024/03/28 TI - Phonon investigation on the interaction of hydrogen on the missing row Pt (110)-(1x2) surface JF - Science & Technology Development Journal: Natural Sciences JA - STDJNS VL - 4 IS - 4 SE - Original Research DO - https://doi.org/10.32508/stdjns.v4i4.652 UR - http://stdjns.scienceandtechnology.com.vn/index.php/stdjns/article/view/652 AB - The phonon calculations of hydrogen when adsorbed on the missing row Pt(110)-(1x2) surface using the Ultrahigh Vacuum (UHV) model were studied. The calculations were based on a combination of Density Functional Theory (DFT) and the approximation of hydrogen vibrations on the surface. The harmonic vibration of H on the Pt surface was used for the calculation in this study. At the hydrogen coverage of 1ML for the model surface (when H completely covering the Pt surface), the interaction formed at the edge of the first layer (short bridge - R) was the most stable. The less stable positions were recorded as the bridge position between two atoms on a horizontal row in the second layer (trough - T), the top position of the second surface layer - fcc (F), the bridge position of the second surface layer - hcp (F'), and the least stable position was the top position of the first layer (T'). When accounting the quantum calculation for the model, the adsorption energy of hydrogen at the short bridge position increased by 90 meV, and the stable adsorption order of hydrogen changed with the most stable positions ware R, T, T', F', F respectively. This demonstratesd the significant influence of quantum effects on the adsorption model. ER -