Sensing behavior of the Al-doped graphene structure toward ethylene and 1-methylcylopropen (1-MCP) molecules: A DFT study

AYDIN F., SEL K.

6th International Eurasian Conference on Biological and Chemical Sciences (EurasianBioChem 2023), Ankara, Turkey, 11 November 2023, pp.143

  • Publication Type: Conference Paper / Summary Text
  • City: Ankara
  • Country: Turkey
  • Page Numbers: pp.143
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

Ethylene (C2H4) is naturally produced in plants via biochemical reactions and widely known as the phytohormone responsible for the ripening of fruits, vegetables and some flowers [1]. 1-Methylcyclopropene (1-MCP) is a cycloalkene compound, exists as a gas at room temperature and commercially developed and used as a synthetic plant regulator. Since 1-MCP inhibits the ethylene receptor, it is used to delay the ripening and softening process of the plants by reducing the respiration rate for extending the postharvest shelf life of the plants. To control the ripening and extent the shelf life of the plants, the adsorption and activity of ethylene and 1- MCP molecules on Al-doped graphene structure (AlG) were characterized by the DFT calculations, through structural geometry optimization, HOMO and LUMO, adsorption energy and ESP calculations [2-5]. Global reactivity analyzes confirmed that ethylene and 1-MCP molecules showed electrophilic properties, while AlG showed nucleophilic properties on the Al atom. The chemical adsorption of these gas molecules by AlG was effectively confirmed by different analyses such as ESP and DOS. According to these results, AlG structure is capable to be a new gas sensor for the adsorption of both ethylene and 1-MCP molecules