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14 data objects found

Data objects
Name: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study - data Date: 2021-01-01 00:00:00 UTC Description: The bulk and surface properties of early transition metal silicon carbides as well as their acti... DOI: 10.17035/D.2021.0128671491 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/128671491?auxfun=&lang=en_GB Article: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study
Name: Combination of Cu/ZnO methanol synthesis catalysts and ZSM-5 zeolites to produce oxygenates from CO2 and H2 - data Date: 2021-05-16 00:00:00 UTC Description: Cu/ZnO methanol catalysts were deposited over several ZSM-5 acid zeolites (Si/Al = 30, 50 and 80... DOI: 10.17035/D.2021.0129557921 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/129557921?auxfun=&lang=en_GB Article: Combination of Cu/ZnO Methanol Synthesis Catalysts and ZSM-5 Zeolites to Produce Oxygenates from CO2 and H2
Name: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data Date: 2020-01-01 00:00:00 UTC Description: The dataset presented is associated with a computational investigation of how a crucial intermed... DOI: 10.17035/d.2020.0122278013 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/122278013 Article: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y
Name: Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations" Date: 2020-01-01 00:00:00 UTC Description: Data is presented for: a) The interaction distances between specific atoms of interest (defined... DOI: 10.17035/d.2020.0111777454 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/111777454 Article: Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations