Interaction of propionate and ethylamine on kagome phosphorene nanoribbons-A DFT study

In the proposed work, the novel kagome phosphorene nanoribbon (KPh-NR) is built and studied the adsorption behaviour of alanine, ethylamine, and propionate malodorous molecules on KPh-NR surface using the ab-initio method. The chief KPh-NR shows semiconductor type with a band gap of 1.133 eV. Originally, the dynamical and structural stability was substantiated with the support of real frequency in the phonon band structure and exhibits negative cohesive energy (-4.02 eV per atom) correspondingly. The electronic characteristics of KPh-NR are studied using significant factors, namely the density of state maps and band structure. Moreover, two different preferential adsorption sites (hollow and triangle site) of target malodorous on KPh-NR were explored by the support of prominent parameters, namely binding energy & Bader charge transfer. The energy of binding for prominent adsorption sites are perceived in the scope of -0.115 to -0.616 eV. It is evident that the target malodorous physisorbed on KPh-NR. The findings suggested that KPh-NR can be successfully employed as a chemical nanosensor to detect the analine, ethylamine, and propionate molecules in the environment.

Automated summary

The study introduces a novel kagome phosphorene nanoribbon (KPh-NR) and investigates the adsorption behavior of malodorous molecules on its surface using the ab-initio method. The KPh-NR exhibits semiconductor characteristics with the potential to be utilized as a chemical nanosensor for detecting various molecules in the environment.