Adsorption of CH on heteroatom-decorated graphene
New Journal of Chemistry, ISSN: 1369-9261, Vol: 48, Issue: 26, Page: 11697-11704
2024
- 1Citations
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Metrics Details
- Citations1
- Citation Indexes1
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
Royal Society of Chemistry (RSC)
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