Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and α- Al₂O₃(0001) surfaces: a first-principles study

Abstract

We present the results of ab initio calculations describing the adsorption of certain small organic molecules on clean and oxidized Al(111) surfaces as well as on the α- Al(2)O(3)(0001) surface. Our results show that adsorption of benzene on the clean and oxidized Al(111) surfaces is generally weak, the adsorption energy being at most around -0.5 eV per benzene molecule, and the molecule adsorbed at a considerable distance from the surfaces. The adsorption energy varies weakly at the different adsorption sites and as a function of the oxygen coverage. For the alumina surface, we find no benzene adsorption at all. We have also calculated for a phenol molecule on the aluminum and alumina surfaces, since it is similar to the benzene molecule. The results show a weak adsorption for phenol on the alumina surface and no adsorption on the aluminum or oxidized aluminum surfaces at all. For the propane molecule there is no adsorption on either the oxidized aluminum or the alumina surface, whereas the carbonic acid molecule binds strongly to the alumina but not to the aluminum surface.

First-principles study for the adsorption of segments of BPA-PC onα-Al2O3(0001)

“…The molecule has extensively been studied both experimentally [1][2][3][4][5][6] and computationally [6][7][8][9][10][11] . The interaction of BPA-PC or its chemical groups, phenylene, carbonate, and isopropylidene, with crystal surfaces has also been studied, and they provide a good model system for studying the properties of surfaces and interfaces 8,[11][12][13][14][15][16][17][18] .…”

“…In this work we extend a subset of our previous DFT calculations for the groups of BPA-PC (Ref. 12 ) by taking into account the interactions of nearest-neighbor groups as well as the vdW interactions. Both of these factors can be crucial in understanding the adsorption processes of large molecules, with macromolecules (polymers) being an extreme example.…”

Synthesis of Intermetallic (Mg1−x,Alx)2Ca by Combinatorial Sputtering

“…Hence, the energetic barrier for Al desorption is considerably higher than that for Mg, indicating the formation of stronger bonds between an Al adatom and underlying intermetallic Mg 2 Ca compared to a Mg adatom. In comparison, the desorption energy of Al on a Mg 2 Ca nanocluster lies in the range of O desorption from fcc Al(111), which has been reported to require 7.3 eV/atom [28]. Consequently, our calculations suggest that Al is preferably incorporated into the intermetallic (Mg,Al) 2 Ca phases.…”

A hierarchical dualscale study of bisphenol-A-polycarbonate on a silicon surface: structure, dynamics and impurity diffusion

“…A DFT study of adsorption of these molecules on aluminium found similar results to the case of nickel 4 although the adsorption energy on aluminium is lower than for nickel.…”