Blar i SINTEF Industri på tidsskrift "Journal of Physical Chemistry C"
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Adsorption of CO2 and Facile Carbonate Formation on BaZrO3 Surfaces
(Journal article; Peer reviewed, 2018)The adsorption of CO2 and CO on BaZrO3 (0 0 1) was investigated by first-principles calculations with a focus on the BaO termination. CO2 was found to strongly chemisorb on the surface by formation of carbonate species ... -
Charge Transport in 2D MoS2, WS2, and MoS2–WS2 Heterojunction-Based Field-Effect Transistors: Role of Ambipolarity
(Peer reviewed; Journal article, 2020)Electrical and optical characteristics of few-layered (3–4 L) chemical vapor deposition (CVD) grown MoS2, WS2, and MoS2–WS2 heterostructure-based back-gated field-effect transistor (FET) devices have herein been studied. ... -
Cluster-size-dependent interaction between ethylene and CuCl2 clusters supported via γ-alumina
(Peer reviewed; Journal article, 2020)Alumina-supported copper chloride serves as an industrial catalyst for ethylene oxychlorination, resulting from its high activity and selectivity. A better understanding of the detailed active site structure and reaction ... -
Oxygen nonstoichiometry in (Ca2CoO3)0.62(CoO2): a combined experimental and computational study
(Peer reviewed; Journal article, 2014)The oxygen nonstoichiometry in the misfit calcium cobaltite (Ca2CoO3)0.62(CoO2) has been studied experimentally and by density functional theory (DFT) calculations. The standard oxidation enthalpy ΔH0Ox of oxygen deficient ... -
Protons in Oxysulfates, and Sulfides: A First-Principles Study of La2O2S, La2O2SO4, SrZrS3, and BaZrS3
(Peer reviewed; Journal article, 2015)Sulfur-containing materials may be of importance in devices such as proton conducting fuel cells for energy conversion involving fossil or bioderived fuels. First-principles calculations were employed to elucidate the ... -
Surface Reconstruction, Hydration, and Adhesion of Epoxy to the (0001) Surface of α-Berlinite: Insights from Density Functional Theory Calculations
(Peer reviewed; Journal article, 2020)Phosphoric acid anodization (PAA) is a candidate for replacement of toxic chromates during the surface treatment of aluminum prior to gluing in the aerospace industry. During PAA, a layer of AlPO4 forms on top of the alumina ...