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...
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| Format: | Article |
| Language: | English |
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Elsevier
2020-06-01
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| Series: | Data in Brief |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340920302560 |
| _version_ | 1818135827927007232 |
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| author | Andrea Oyarzún Ximena García Ljubisa Radovic |
| author_facet | Andrea Oyarzún Ximena García Ljubisa Radovic |
| author_sort | Andrea Oyarzún |
| collection | DOAJ |
| description | 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 data is presented as two videos (frontal and lateral mechanism views) combining four consecutive IRC calculations corresponding to the four different transition states presented on “https://doi.org/10.1016/j.carbon.2020.01.011” [3] (Figure 6, side approach). These videos provide powerful insights on two key aspects: a) the rotational process that occurs during water adsorption and b) the hydrogen gas desorption process during water gasification of carbons. |
| first_indexed | 2024-12-11T09:30:42Z |
| format | Article |
| id | doaj.art-56b6f3d739064785846aa4860a68f3d4 |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-12-11T09:30:42Z |
| publishDate | 2020-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-56b6f3d739064785846aa4860a68f3d42022-12-22T01:13:01ZengElsevierData in Brief2352-34092020-06-0130105362IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from grapheneAndrea Oyarzún0Ximena García1Ljubisa Radovic2Universidad de Magallanes, Chile; Corresponding author.Universidad de Concepción, ChileThe Pennsylvania State University, USAIntrinsic 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 data is presented as two videos (frontal and lateral mechanism views) combining four consecutive IRC calculations corresponding to the four different transition states presented on “https://doi.org/10.1016/j.carbon.2020.01.011” [3] (Figure 6, side approach). These videos provide powerful insights on two key aspects: a) the rotational process that occurs during water adsorption and b) the hydrogen gas desorption process during water gasification of carbons.http://www.sciencedirect.com/science/article/pii/S2352340920302560Water rotationWater adsorptionHydrogen desorptionWater gasificationReaction mechanismab initio |
| spellingShingle | Andrea Oyarzún Ximena García Ljubisa Radovic IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene Data in Brief Water rotation Water adsorption Hydrogen desorption Water gasification Reaction mechanism ab initio |
| title | IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene |
| title_full | IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene |
| title_fullStr | IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene |
| title_full_unstemmed | IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene |
| title_short | IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene |
| title_sort | irc data for a mechanistic route starting with h2o adsorption and finishing with h2 desorption from graphene |
| topic | Water rotation Water adsorption Hydrogen desorption Water gasification Reaction mechanism ab initio |
| url | http://www.sciencedirect.com/science/article/pii/S2352340920302560 |
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