IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene
Intrinsic reaction coordinate (IRC) data regarding the interactions of water with a carbene-like active site located at the edge of a polyaromatic hydrocarbon [1–3] has been obtained using density functional theory (DFT) and the 6–31g(d) basis set as implemented in the Gaussian 16 software [4]. The...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2020-06-01
|
| Series: | Data in Brief |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340920302560 |