Publikasjoner og ansvarsområder
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 favor...
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...
Parallelle universer, frosne såpebobler og kransekake i mikrobølgeovn
Loading metal-organic frameworks with aluminium
We here demonstrate impregnation of metallic Al in MOFs; the highest loading was seen for UiO-67. The samples were analysed by TGA, ICP, DSC, BET and solid state NMR. ICP shows that the samples contain Al. 27Al NMR of Al@UiO-67 confirms that Al is present in metallic form. Surface area and pore volu...
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 ...
Brus med og uten sugerør; seilhastighet i salt- og ferskvann
Såpe, sprit og olje.
Oxygen-promoted C-H bond activation at palladium
...[Pd(P(Ar)(tBu)2)2] (1, Ar=naphthyl) reacts with molecular oxygen to form PdII hydroxide dimers in which the naphthyl ring is cyclometalated and one equivalent of phosphine per palladium atom is released. This reaction involves the cleavage of both CH and OO bonds, two transformations central to cata...
Unit cell expansion upon coke formation in a SAPO-34 catalyst: A combined experimental and computational study
We have investigated the mechanism of anisotropic changes in the unit cell dimensions of SAPO-34 during the methanol-to-olefin (MTO) process. Retained hydrocarbon analysis was employed to quantify the amount of coke in the cages of thermally quenched SAPO-34 samples which had been used as the cataly...