ENERGY AND BONDING STATE CALCULATIONS OF ADSORBED CH3OH ON 2Pd/ZnO ADSORBENT SURFACE USING DENSITY FUNCTIONAL THEORY STUDY

In this examination, the density functional theory (DFT) was used to investigate the calculated energies and structures of two Palladium atoms (2Pd) adsorption on ZnOsurface, forming 2Pd deposition over the ZnO surface model, namely 2Pd/ZnO adsorbent surface. Then, 2Pd/ZnO was employed to adsorb CH3OH (methanol) molecule in gas phase. In the detailed performances, 2Pd was adsorbed at many positions on ZnO surface to obtain four structural sites and energies of 2Pd/ZnO adsorbent surface, called as site A, site B, site C, and site D. Herein, based on the resulted calculations of adsorption energies pointed out that the structural 2Pd/ZnO adsorbent surface of site A was the most stable one. Hereafter, 2Pd/ZnO adsorbent surface of site A was used to adsorb CH3OH molecule in gas phase. There were six- adsorbed CH3OH at positions on site A with structure and energy was found namely as from ADS-A to ADS-F, in which ADS-A and ADS-B to be the initially- stable sites in considering details.