Comparison of CO Adsorption on Undoped and Ti Doped ZnO (1o1?) Surface: A Density of Functional Study

Abstract

In this works, we have employed the density functional theory (DFT) calculations with the generalized gradient approximation to investigate the carbon monoxide (CO) adsorption on undoped and Ti (Titanium) doped ZnO surfaces. In performances, the positions of atomic zinc (Zn) on ZnO surfaces were substituted by atomic Ti to find the model of Ti doped ZnO surface, namely Ti-D-ZnO. Continuously, the CO adsorption on undopedZnO surface and Ti-D-ZnO model were examined to compare together, respectively. Further, the effect of Ti dopant on CO adsorption sites and bonding energies were studied also using density of states (DOS) and electron density difference (EDD) contour plots. The results of adsorption energy pointed out that CO adsorption on Ti-D-ZnOwas more stable than the undopedZnO surface. Interestingly, we found that the Ti doping can significantly modify the chemistry and improves the adsorption properties of ZnO surface..