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

Abstract

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.

Original languageEnglish (US)
Article number105362
JournalData in Brief
Volume30
DOIs
StatePublished - Jun 2020

All Science Journal Classification (ASJC) codes

  • General

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