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

Autor(es)

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

• Tipo de documento: Artigo Científico
• Fonte: SURFACES AND INTERFACES; v. 51, p. 12-pg., 2024-07-17.

Resumo

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)

• Processo FAPESP: 20/01144-0 - Propriedades eletrônicas, estruturais dos compostos ABO4 (A = Ba, Ca, Cd, Sr e Pb e M = Mo e W) e modelagem das transformações morfológicas de suas nanopartículas
• Beneficiário: José Artigas dos Santos Laranjeira
• Modalidade de apoio: Bolsas no Brasil - Mestrado
• Processo FAPESP: 22/03959-6 - Estruturas bidimensionais para armazenamento de energia e sensores de gases: a teoria direcionada a experimentalistas e para a divulgação científica
• Beneficiário: Julio Ricardo Sambrano
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 22/16509-9 - Simulações computacionais de heteroestruturas baseadas em dicalcogenetos metálicos de transição, MXenos e novos alótropos do carbono
• Beneficiário: José Artigas dos Santos Laranjeira
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 22/00349-2 - Performance da adsorção de CO no grafenileno inorgânico à base de SiC dopado com Fe, Co e Mn
• Beneficiário: Nicolas Ferreira Martins
• Modalidade de apoio: Bolsas no Brasil - Mestrado