Adsorption of ethylene and 1-methylcyclopropene (1-MCP) on Al-doped graphene structure: A DFT study for gas sensing application

Year 2024, Volume: 11 Issue: 4, 1535 - 1544

Fatma Aydın , Kıvanç Sel

https://doi.org/10.18596/jotcsa.1492945

Abstract

Ethylene is the ripening hormone of fruits and vegetables. 1-Methylcyclopropene (1-MCP) is used as the inhibitor of the ethylene actions for extending the postharvest shelf life of the plants. To control the ripening and extending the shelf life of the plants, the adsorption characteristics of ethylene and 1-MCP on Al-doped graphene structure (AlG) were investigated as a gas sensing application by density functional theory (DFT) calculations. The geometric structures were optimized, HOMO and LUMO, energy gap, adsorption energies, the density of states (DOS), electrostatic potential (ESP) and the global reactivities were calculated for different distances between the adsorbed ethylene or 1-MCP and the adsorbent AlG. Chemisorption and physisorption interactions were analyzed. For the chemisorption process of ethylene and 1-MCP on AlG, the adsorption energies were 19.34 kJ/mol and 56.53 kJ/mol, respectively. Whereas for the physisorption process, the adsorption energies of ethylene and 1-MCP were -60.16 kJ/mol and -7.32 kJ/mol, respectively. As a result, it was presented that the AlG structure has sufficient characteristics to be a good adsorbent and a gas sensor of ethylene and 1-MCP.

Keywords

Ethylene, 1-methylcyclopropene (1-MCP), Al-doped graphene, density functional theory, gas sensor.

Thanks

The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).

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