Propylene
Reaction network of CO₂ hydrogenation to C₁-C₄ on Cu(100), generated to understand why propylene is not produced
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-1-175
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-175
This dataset derived results are published in:
Manuscript title: Mechanistic Routes toward C3 products in Copper-Catalyzed CO2 Electroreduction
Journal: Catal. Sci. Technol.
DOI: 10.1039/d1cy01423d
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | i331102+i010101-i341104+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -173.14919238; eV | ||
 | i341104+i010101-i351102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -177.41825549; eV | ||
 | i351102+i010101-i361101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -181.26022993; eV | ||
 | i361101+i010101-i371101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -185.12156039; eV | ||
 | i341104+i010101-i35110a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -177.11583282; eV | ||
 | i351102+i010101-i361105+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -181.11086896; eV | ||
 | i361101+i010101-i371102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -184.51277728; eV | ||
 | i371101+i010101-i381101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -189.03659565; eV | ||
 | i200101+i100101-i300101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -148.40156878; eV | ||
 | i200101+i101101-i301101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -156.58240595; eV | ||
 | i200101+i110101-i310101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -152.38576593; eV | ||
 | i200101+i111101-i311103+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -159.97036841; eV | ||
 | i200101+i111102-i311104+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -159.44829891; eV | ||
 | i200101+i120101-i320101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -155.82944098; eV | ||
 | i200101+i121101-i321106+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -164.08543612; eV | ||
 | i200101+i121102-i321109+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -163.52813352; eV | ||
 | i200101+i130101-i330101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -160.21194536; eV | ||
 | i200101+i131102-i33110e+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -166.69439383; eV | ||
 | i201101+i100101-i301101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -156.40592134; eV | ||
 | i201101+i101101-i302201+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -163.54798479; eV |
Collection's Items (Sorted by in order): 1 to 20 of 1557
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Subject
- 1507 propylene
- 860 Electrochemistry
- 860 Heterogeneous electrocatalysis
- 860 Kinetics
- 647 1-propanol
- 647 automated generation
Method
- 1557 DFT
Stoichiometry
- 104 C3H4Cu36O2
- 95 C3H5Cu36O2
- 84 C3H3Cu36O2
- 75 C4H5Cu36O
- 67 C4H6Cu36O
- 65 C3H4Cu36O
- 64 C4H4Cu36O
- 61 C3H5Cu36O
- 59 C3H2Cu36O2
- 58 C3H6Cu36O2
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Program name
- 1557 vasp
Calculation type
- 910 Geometry optimization
- 647 Frequencies
Institution