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The Adsorption Behavior of Gas Molecules on Co/N Co-Doped Graphene.

ABSTRACT: Herein, we have used density functional theory (DFT) to investigate the adsorption behavior of gas molecules on Co/N₃ co-doped graphene (Co/N₃-gra). We have investigated the geometric stability, electric properties, and magnetic properties comprehensively upon the interaction between Co/N₃-gra and gas molecules. The binding energy of Co is -5.13 eV, which is big enough for application in gas adsorption. For the adsorption of C₂H₄, CO, NO₂, and SO₂ on Co/N-gra, the molecules may act as donors or acceptors of electrons, which can lead to charge transfer (range from 0.38 to 0.7 e) and eventually change the conductivity of Co/N-gra. The CO adsorbed Co/N₃-gra complex exhibits a semiconductor property and the NO₂/SO₂ adsorption can regulate the magnetic properties of Co/N₃-gra. Moreover, the Co/N₃-gra system can be applied as a gas sensor of CO and SO₂ with high stability. Thus, we assume that our results can pave the way for the further study of gas sensor and spintronic devices.

SUBMITTER: Xie T

PROVIDER: S-EPMC8704436 | biostudies-literature |

REPOSITORIES: biostudies-literature

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