Publikasjoner og ansvarsområder
Surface Reconstruction, Hydration, and Adhesion of Epoxy to the (0001) Surface of α-Berlinite: Insights from Density Functional Theory Calculations
Synthesis and characterization of Al@MOF materials
The potential impregnation of Al(0) nanoparticles in the pores of three different metal-organic frameworks (MOFs), MIL-53-Al, HKUST-1, and UiO-67, was investigated through the suspension of the MOFs in AlH3•NMe2Et (1), followed by filtration, toluene wash, and heating to 150 °C under vacuum...
Insights from periodic DFT calculations on the structure of, and chloride incursion into, Calcium-Silicate-Hydroxide
Ekko - Abels tårn - 20.08.2016
Kinetics of Zeolite Dealumination: Insights from H-SSZ-13
When zeolite catalysts are subjected to steam at high temperatures, a permanent loss of activity happens, because of the loss of aluminum from the framework. This dealumination is a complex process involving the hydrolysis of four Al–O bonds. This work addresses the dealumination from a theoretical...
Mechanism of Si island formation in SAPO-34
With the aim of understanding the Si island formation in SAPO-34, we have carried out a computational mechanistic study. Briefly, the Si island formation in SAPO-34 is explained by three successive reactions. First, the framework Si atom is removed from the framework through the action of four water...
Desilication of SAPO-34: Reaction mechanisms from periodic DFT calculations
With the aim of understanding the desilication of SAPO-34, we compared three different reaction mechanisms for the hydrolysis of framework silicon by use of density functional theory (DFT) calculations. All three mechanisms are characterized by stepwise hydrolyses of Si–O–Al bonds. In the most...