September 16, 2025Open Access

First principles investigation of graphitic carbon nitride (GCN) monolayer embedded with transition metals (Ni, Pd, and Pt) as a NO sensor

GPGuna Nidhi PoudelTribhuvan University PSPitamber ShresthaTribhuvan University NRNarayan Prasad RijalTribhuvan University

Key Points

Pt-embedded graphitic carbon nitride shows the highest adsorption energy of -4.560 eV for nitric oxide.
Transition metals significantly increase adsorption energy compared to pristine graphitic carbon nitride.
The presence of transition metals introduces new energy states near the Fermi surface, altering electronic properties.
Embedding Pt transforms non-magnetic GCN into a magnetic material, impacting its potential applications.

Abstract

Adsorption of nitric oxide on Ni, Pt, and Pd-embedded graphitic carbon nitride (GCN) has been studied computationally using density functional theory. Transition metal (TM) embedded in GCN exhibits significantly higher adsorption energy compared to pristine GCN. This study finds that Pt-embedded GCN shows a high adsorption energy of -4.560 eV, which is greater than that of other TM-embedded GCNs. While NO gas showed physisorption on the pristine GCN, it exhibited strong chemisorption on the TM-embedded systems. When functional transitional metals are embedded on its surface, along with the adsorption of NO, new energy states are introduced near the Fermi surface, which modifies the electronic properties of the system. Also, the changes in the band states of the system are noticed. Furthermore, non-magnetic GCN is found to be magnetic when Pt is embedded in it.

Ask AI

Helpful

Bookmark

View Full Paper