CO₂ Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study.

ABSTRACT: We have used the density functional theory within the plane-wave framework to understand the reconstruction of most stable (110) chalcopyrite surfaces. Reconstructions of the polar surfaces are proposed, and three different possible nonpolar terminations for the (110) surface, namely, I, II, and III, are investigated. A detailed discussion on stabilities of all three surface terminations is carried out. It is generally observed that the (110) chalcopyrite surfaces encounter significant reconstruction in which the metal Fe and Cu cations in the first atomic layer considerably move downward to the surface, while the surface S anions migrate slightly outward toward the surface. We also investigated the adsorption of the CO₂ molecule on the three terminations for the (110) surface b

SUBMITTER: Khaledialidusti R 

PROVIDER: S-EPMC6777085 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature