Computational Study of Adsorption of CO₂, SO₂, and H₂CO on Free-Standing and Molybdenum-Supported CaO Films

Abstract

Oxide films play a significant role in a wide range of fields from catalysis to solar cell materials. CaO films are promising sorbents for many environmentally harmful molecules.Here, we report a systematic investigation of adsorption of CO 2 , SO 2 , and H 2 CO on bulk and Mo-supported CaO(100) films using density functional theory. Significant effects on adsorption energy, charge transfer to the molecules, and degree of the C−O bond activation were demonstrated on Mo-supported CaO films by changing the film thickness, composition, and the strength and direction of an applied external electric field. These findings are relevant for interpreting results from scanning tunneling microscopy of small molecules on metal−supported oxide films and may be useful for better control of the properties of metal oxides, enabling a wide range of potential applications.

Effect of surface morphology on methane interaction with calcite: a DFT study

“…In this formula, a stronger adsorption correlated with a more negative value of E ads . 42 The calculated total energies and resulting adsorption energies for different adsorption sites are given in Table S2 † for all the considered surfaces. Fig.…”

Kinetics study of CO molecules adsorption on Al2O3/Zeolite composite films prepared by roll-coating method

“…Among silica- and alumina-based materials, mesoporous alumina (MA) has been studied more for toxic gas adsorption [14,41-45]. It is worth mentioning that aluminium oxide (Alumina, Al 2 O 3 ) is one of the useful materials that can be used as a gas adsorbent, catalyst, and so on [32,46-57]. Chemical inertness from oxidizing, high stability, and durability from molten metals and non-metals are all remarkable properties of alumina [46].…”