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pro vyhledávání: '"Bojana Kocmaruk"'
Autor:
Bojana Kocmaruk, Akshay Krishna Ammothum Kandy, Kersti Hermansson, Jolla Kullgren, Peter Broqvist
Publikováno v:
The Journal of Chemical Physics. 158:054116
A computational protocol is developed for efficient studies of partially reduced redox-active oxides using the self-consistent charge density functional tight-binding method. The protocol is demonstrated for ceria, which is a prototypical reducible o
Publikováno v:
Journal of Catalysis. 384:252-259
Density functional theory calculations (DFT), coupled with microkinetic modelling, have been used to simulate Temperature Programmed Desorption (TPD) experiments for calcined ceria nanopowders with the aim to gain insight into the chemistry governing