Ag decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet

Author(s)

Martins, Nicolas F. ; Laranjeira, Jose A. ; Denis, Pablo A. ; Sambrano, Julio R.

• Document type: Journal article
• Source: SURFACES AND INTERFACES; v. 51, p. 12-pg., 2024-07-17.

Abstract

Efficient, miniaturized, and highly sensitive sensors to detect volatile organic compounds (VOCs) have become vital tools to minimize pulmonary diseases and other sicknesses. Therefore, the adsorption capabilities of methanol and ethanol were investigated on the recently synthesized biphenylene (BPN) monolayer using the Ag decoration. Although the pristine BPN has suitable VOCs adsorption, the lower adsorption strength and the small charge transfer affect the sensor performance. On the other hand, the Ag decoration increases the gas sensitivity, with moderate chemisorption values of - 0.67eV and - 0.83eV for methanol and ethanol, respectively, and transitory chemical bond character (neither ionic nor covalent) between Ag atoms and the - OH radical. In addition, significative work function changes ( Delta phi > 0.23 eV), huge charge transfer, and rapid recovery times at room temperature, tau = 0.18s and tau = 87.9s for methanol and ethanol, respectively, indicate a great VOCs sensitivity. The feasibility of the Ag-BPN and Ag-BPN + VOCs systems by ab initio molecular dynamics (AIMDs) was analyzed, which confirms that both systems are stable at 500K. Therefore, the DFT calculations employed here can guide experimentalists in exploring new miniaturized sensor devices based on BPN. (AU)

• FAPESP's process: 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Master