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Adsorption of CH on heteroatom-decorated graphene

New Journal of Chemistry, ISSN: 1369-9261, Vol: 48, Issue: 26, Page: 11697-11704
2024
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Article Description

There remains considerable debate over the adsorption mechanism of acetylene in transformer fault gas detection. Herein, a graphene-based gas sensor with distinct decorated N, B configuration was constructed and evaluated via DFT. The adsorption and activation of CH can be better facilitated over B-decorated pyridinic N sites than that on graphitic N and pyrrolic N configurations, presenting the adsorption energies of −0.22, −0.17 and 0.16 eV, respectively. Electron localization function (ELF) configurations and Bader charge analysis indicate that the electronic interaction between the graphitic substrates and CH maybe responsible for tuning CH adsorption behavior since the electron acceptor CH transfers 0.497, 0.459 and 0.206 e from B-decorated pyridinic N, graphitic N and pyrrolic N configurations, respectively. Compared with pyridinic-N/G, the modification by B destroys the π electron pair of graphene, which is not conducive to the activation of the graphene surface. Additionally, in the DOS analysis, there is a clear overlap between B and N atoms, confirming the favorable contribution of B atoms to the adsorption performance. Compared with the other two co-doping structures, the pyridinic N-B/G structure has a higher p-band center, ensuring superior adsorption and activation capabilities for CH during the reaction process. Significant contributions have been made by this research to the application of non-metal-doped graphene materials in gas sensor devices and the synthesis of highly efficient catalysts.

Bibliographic Details

Tianzi Cai; Zilong Zhang; Xingyu Gai; Fangmin Zuo; Fengkai Gao; Bolin Wang; Haifeng Zhang

Royal Society of Chemistry (RSC)

Chemical Engineering; Chemistry; Materials Science

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