First Principle Calculation of Polar and Nonpolar Molecule Adsorption on ZnO (0001) and (1010) Surface
ZnO is one of the most effective metal oxide semiconductors for chemical sensors. In this study, the absorption behaviors of various small molecules on the polar (0001) and nonpolar (1010) ZnO surfaces have been systematically studied based on first-principle calculation, which include
polar molecules of ethanol and methanol, and nonpolar molecules of oxygen and carbon dioxide. It demonstrates that ethanol and methanol are easier to be adsorbed on nonpolar ZnO surface. This because the hydroxyl in ethanol and methanol which interact with both Zn and O atoms in the surface.
The O atom in the hydroxyl forms a chemical bond with Zn on the nonpolar ZnO surface, and the H atom in the hydroxyl forms a hydrogen bond with O atom. While for the polar surface, only O atoms which come from adsorbed molecules interact with Zn atoms on the top layer. The adsorption energy
on polar ZnO surface is higher than that on nonpolar surface for nonpolar molecule oxygen and carbon dioxide. The calculation by Milliken population reveals that all charges transfer from ZnO surface to molecules except ethanol and methanol adsorbed on ZnO nonpolar surface, which is on the
contrary. The analysis of density state shows that the charge transfers mainly originate from Zn 3p and O 2p orbit.
Keywords: CHARGE TRANSFER; FIRST PRINCIPLE CALCULATION; MOLECULE ADSORPTION; ZNO
Document Type: Short Communication
Publication date: 01 February 2013
- Nanoscience and Nanotechnology Letters (NNL) is a multidisciplinary peer-reviewed journal consolidating nanoscale research activities in all disciplines of science, engineering and medicine into a single and unique reference source. NNL provides the means for scientists, engineers, medical experts and technocrats to publish original short research articles as communications/letters of important new scientific and technological findings, encompassing the fundamental and applied research in all disciplines of the physical sciences, engineering and medicine.
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