Blar i Institutt for maskinteknikk og produksjon på tidsskrift "ACS Omega"
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CO2 Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study
(Journal article; Peer reviewed, 2019)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 ...