Teitl: DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the internal and External Surfaces of Zeolite MFI
Dyfyniad
Hernandez-Tamargo C, Roldan A, de Leeuw NH (2016). DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the internal and External Surfaces of Zeolite MFI. Cardiff University. https://doi.org/10.17035/d.2016.0009738222
Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk
Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
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Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 5
DOI : 10.17035/d.2016.0009738222
DOI URL: http://doi.org/10.17035/d.2016.0009738222
In this work, we used different computational tools to model pure and Al-doped MFI zeolite. The outcome of this study is clear evidences of the acidic character of the surface and internal cavities but we also quantified it using trimethysphosphine, which is actually used during the experiments. We have found that the acidity depends on the concentration of trimethysphosphine and its orientation respect to the active site. The Dataset contains complementary information to the data in the publication, including geometrical and energetic values as well as a set of balls-and-sticks representations of the different screened configurations, which lead to this conclusive publication. Research results based upon these data are publiushed at http://dx.doi.org/10.1021/acs.jpcc.6b03448
Disgrifiad
Allweddeiriau
Density functional theory, Lewis acids
Meysydd Ymchwil
Prosiectau Cysylltiedig
- Integrated computational solutions for catalysis (01.04.2015 - 30.11.2019)