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

Abstract

In this examination, density functional theory (DFT) was used to investigate the calculated energies and structures of two Palladium atoms (2Pd) adsorption on a ZnOsurface, forming a 2Pd deposition over the ZnO surface model, namely 2Pd/ZnO adsorbent surface. Subsequently, 2Pd/ZnO was employed to adsorb a CH₃OH (methanol) molecule in gas phase. In the detailed analysis, 2Pd was adsorbed at various positions on the ZnO surface, resulting in four structural sites and corresponding energies for the 2Pd/ZnO adsorbent surface, designated 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, site A was used to adsorb CH₃OH molecule in gas phase. There were six- adsorbed CH₃OH at positions on the adsorbent surface of site A with structure and energy was found namely as ADS-A, ADS-B, ADS-C, ADS-D, ADS-E, and ADS-F sites. In which, based on the calculations of adsorption energy, ADS-A and ADS-B were identified to be the initially- stable sites in considering details of this work.

DOIs: https://www.doi.org/10.46242/jstiuh.v74i2.5060