Browsing Institutt for kjemisk prosessteknologi by Journals "Physical Chemistry, Chemical Physics - PCCP"
Now showing items 1-7 of 7
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Improved lifetime and stability of copper species in hierarchical, copper-incorporated CuSAPO-34 verified by catalytic model reactions
(Peer reviewed; Journal article, 2021)The first successful synthesis of hierarchical CuSAPO-34 (3.9 wt% Cu) is reported using the polymer Pluronic F127 as a mesoporous structure directing agent (SDA). X-Ray absorption spectroscopy (XAS) revealed single site ... -
Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory study
(Journal article; Peer reviewed, 2017)Potassium (K), an important impurity in syngas from biomass, can have a large influence on the activity and selectivity of cobalt-based Fischer–Tropsch synthesis (FTS) catalysts in Biomass to Liquids (BTL) processes. In ... -
Promotional effect of in-situ generated hydroxyl on olefin selectivity of Co-catalyzed Fischer-Tropsch synthesis
(Peer reviewed; Journal article, 2019)The understanding of the water effect on olefin selectivity in Fischer–Tropsch synthesis (FTS) is limited by the complexity of the reaction network. Herein, we employ propene hydrogenation as a model reaction to isolate ... -
Self-assembly of a CTAB surfactant on gold nanoparticles: a united-atom molecular dynamics study
(Peer reviewed; Journal article, 2022)Self-assembly of a cetyltrimethyl ammonium bromide (CTAB) surfactant on gold nanoparticles (AuNPs) is studied using united-atom molecular dynamics (MD) simulations. For AuNPs in the size range of 1–3 nm, CTAB self-assembles ... -
Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations
(Journal article, 2014)A detailed density functional study of the Pt atom and the Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption ... -
Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles
(Journal article; Peer reviewed, 2019)The exposed termination of transition-metal oxide surfaces plays a major role in determining the catalyst performance in redox reactions. In this contribution, the surface phase diagrams of LaMO3(001) (M = Sc–Fe) and ... -
Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations
(Peer reviewed; Journal article, 2019)Understanding the scaling relations of adsorption energies and activation energies greatly facilitates the computational catalyst design. To reduce the computational cost and guarantee efficiency, improved scaling relations ...