N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations

作者：Rad Ali Shokuhi; Shabestari Sahand Sadeghi; Jafari Seyed Ahmad; Zardoost Mohammad Reza; Mirabi Ali

来源：Molecular Physics, 2016, 114(11): 1756-1762.

DOI：10.1080/00268976.2016.1145748

• DFT
• graphene
• nanostructure sensor
• N-doped graphene
• carbon monoxide

This work reports the physisorption of carbon monoxide (CO) on the surface of N-doped graphene. To study the adsorption of CO on N-doped graphene, some quantum chemical calculations were used through density functional theory. Based on our results, it can be found that the CO molecule could be adsorbed on the surface of N-doped graphene physically with the adsorption energies (E-ads) of -2.9 and -0.8 kcal mol(-1) (depends on the kind of configuration) while positive adsorption energies were calculated upon adsorption of CO on pristine graphene. We used the charge analysis for calculation of the net transferred charge of adsorbed CO on pristine and N-doped graphene sheets to evaluate the sensing ability of surface. The global indices of reactivity were calculated from the differences of the lowest unoccupied molecular orbital and highest occupied molecular orbital energies. Graphs for density of states point to some orbital hybridisation between CO molecule and N-doped graphene. Consequently, the N-doped graphene transforms the existence of CO molecules into electrical signal, and it may be potentially used as a sensor for CO.
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• 出版日期2016