Adsorption of U(VI) on Stoichiometric and Oxidised Mackinawite: a DFT Study

Autor: Adam Thetford, Naomi E. R. Ofili, Nikolas Kaltsoyannis

Publikováno v: Ofili, N, Thetford, A & Kaltsoyannis, N 2020, ' Adsorption of U(VI) on Stoichiometric and Oxidised Mackinawite; a DFT Study ', Environmental Science & Technology, vol. 54, pp. 6792–6799 . https://doi.org/10.1021/acs.est.0c01604

Naturally occurring minerals, such as the iron sulfide mackinawite, play a key role in the remediation of uranium from groundwater systems. Here, density functional theory (DFT) is used to investigate the interaction of uranium with the most stable s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3f108f25b91bd0279051e466897307b
https://doi.org/10.1021/acs.est.0c01604

A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

Autor: Arunabhiram Chutia, Michail Stamatakis, C. Richard A. Catlow, Adam Thetford

Publikováno v: Physical chemistry chemical physics : PCCP. 22(6)

We present a combined density functional theory (DFT) and Kinetic Monte Carlo (KMC) study of the water gas shift (WGS) reaction on the Pd(100) surface. We propose a mechanism comprising both the redox and the associative pathways for the WGS within a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db3b6fd8b177d720bf7e349acab6a26a
https://pubmed.ncbi.nlm.nih.gov/31995067

Detection of key transient Cu intermediates in SSZ-13 during NH

Autor: Alex G, Greenaway, Adrian, Marberger, Adam, Thetford, Inés, Lezcano-González, Miren, Agote-Arán, Maarten, Nachtegaal, Davide, Ferri, Oliver, Kröcher, C Richard A, Catlow, Andrew M, Beale

Publikováno v: Chemical Science

Protagonists in the standard SCR reaction have been caught in the act by modulation excitation IR & XAFS spectroscopy.
The small pore zeolite Cu-SSZ-13 is an efficient material for the standard selective catalytic reduction of nitrogen oxides (N

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ab2baf86cedbefc48b461fb151c5755b
https://pubmed.ncbi.nlm.nih.gov/32190265

Elucidation and Evolution of the Active Component within Cu/Fe/ZSM-5 for Catalytic Methane Oxidation: From Synthesis to Catalysis

Autor: Simon A. Kondrat, Michael M. Forde, Jose Antonio Lopez-Sanchez, David J. Willock, Mohd Hasbi Ab. Rahim, Stuart Hamilton Taylor, Graham J. Hutchings, Robert Leyshon Jenkins, Ceri Hammond, Eric E. Stangland, Henk Hagen, Adam Thetford, Jacob A. Moulijn, Joo Kang, Nikolaos Dimitratos

Publikováno v: ACS Catalysis. 3:689-699

The development of a catalytic, one-step route for the oxidation of methane to methanol remains one of the greatest challenges within catalysis. Of particular importance is the need to develop an efficient route that proceeds under mild reaction cond

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f59654b33f6e21ddf37f58473fd85d9b
https://doi.org/10.1021/cs3007999

The decomposition of H 2 O 2 over the components of Au/TiO 2 catalysts

Autor: Adam Thetford, Stuart Hamilton Taylor, Graham J. Hutchings, David J. Willock

Publikováno v: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 467:1885-1899

Hydrogen peroxide is an important oxidant that is increasingly being employed in selective oxidation reactions over support metal catalysts. We present a density functional theory study of the adsorption of H 2 O 2 to the components of a model Au/TiO

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b7bbcdb23077c99ead47842546d45cc1
https://doi.org/10.1098/rspa.2010.0561