DFT Analysis of the Adsorption of Phenol on the Nonpolar (101̅0) ZnO Surface

Abstract

In this work, a study of the molecular adsorption and geometry of phenol on the nonpolar (101̅0) ZnO surface has been carried out. In an attempt to reproduce a more realistic system, an oxygen vacancy has been introduced in the surface, which leads to an increase in the band gap, from 1.16 eV for the pristine surface to 1.38 eV in the defective one, and a local level within the band gap, which corresponds to an F-center type. Calculations performed after the introduction of a phenol molecule in different configurations over the surface suggest that dissociative chemisorption is the main phenomena, with two interesting scenarios: first, the charge can be transferred from the molecule toward the surface, and vice versa, depending on the adsorption site.

Unraveling the effect of Al doping on CO adsorption at ZnO(101̄0)

“…1a reveals the ionic nature of Zn-O bond where Zn is an electron donor and O is an electron acceptor. The band gap of ZnO(1010) by our DFT+U calculation is 1.932 eV which is closer to the experimental value (3.370 eV) than the prior results (1.020 eV and 1.160 eV) 46,47 by DFT+U calculations using the same DFT package but only applying the Hubbard correction for Zn.…”

Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study

“…s -1 at 500 K) and energy demanding (E des = 4.45 eV), which means it would be likely to accumulate on the surface. The adsorption energy, which can be calculated as the negative of the desorption energy, suggests that the adsorption of phenol on the surface is at least 2 eV stronger than that observed over transition metals 58,59,[67][68][69] . Thus, the accumulated phenol could convert further to benzene, which is considered further herein via two mechanisms.…”

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

“…Once formed, the desorption of phenol from the surface is kinetically slow (3.49×10 1 s -1 at 500 K) and energy demanding (Edes = 4.45 eV), which means it would be likely to accumulate on the surface. The adsorption energy, which can be calculated as the negative of the desorption energy, suggests that the adsorption of phenol on the surface is at least 2 eV stronger than that observed over transition metals 54,55,[61][62][63] . Thus, the accumulated phenol could convert further to benzene, which is considered further herein via two mechanisms.…”