Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)

Structures on the paper "Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)", by Miquel García-Ratés, Rodrigo García-Muelas, and Núria López.

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-39

This dataset derived results are published in:

Manuscript title: Solvation Effects on Methanol Decomposition on Pd(111), Pt(111) and Ru(0001)

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.7b05545

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegPt-CS-H_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex---286.67783460; eV
thumbnail.jpegPt-CS-H_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---286.96174984; eV
thumbnail.jpegPt-CS-bare_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---283.05072635; eV
thumbnail.jpegPt-CS-TS-H3CO-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---309.36587618; eV
thumbnail.jpegPt-CS-TS-H2COH-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---309.61523609; eV
thumbnail.jpegPt-CS-TS-H3COH-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---313.36027689; eV
thumbnail.jpegPt-CS-TS-H3COH-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---313.21345805; eV
thumbnail.jpegPt-CS-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---309.54045999; eV
thumbnail.jpegPt-CS-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---310.38339238; eV
thumbnail.jpegPt-CS-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex---309.91771054; eV
thumbnail.jpegRu-CS-TS-H3COH-H2COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex---453.25312001; eV
thumbnail.jpegRu-CS-TS-H3COH-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex---453.19717424; eV
thumbnail.jpegRu-CS-TS-H3CO-H2CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---450.38548523; eV
thumbnail.jpegRu-CS-TS-H3COH-H2COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---454.08989022; eV
thumbnail.jpegPt-CS-H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---314.18508159; eV
thumbnail.jpegPt-CS-H3CO_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex---309.06297193; eV
thumbnail.jpegRu-CS-TS-H3COH-H3CO_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---453.83394964; eV
thumbnail.jpegPt-CS-H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex---313.48910158; eV
thumbnail.jpegPd-CS-H3COH_(vacuum)Garcia-Ratés, Miquelvasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex---271.97340722; eV
thumbnail.jpegPd-CS-H3COH_(solvated)Garcia-Ratés, Miquelvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex---272.61039562; eV
Collection's Items (Sorted by in order): 1 to 20 of 147
RSS Feed RSS Feed RSS Feed

Discover

Stoichiometry
Program name