IRC data for a mechanistic route starting with H2O adsorption and finishing with H2 desorption from graphene

Andrea Oyarzún, Ximena García, Ljubisa Radovic

Research output: Contribution to journalArticlepeer-review


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 “” [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.

Original languageEnglish (US)
Article number105362
JournalData in Brief
StatePublished - Jun 2020

All Science Journal Classification (ASJC) codes

  • General

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