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

Authors

  • Guna Nidhi Poudel Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • Pitamber Shrestha Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • Narayan Prasad Rijal Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • Shri Ram Sharama Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • Leela Pradhan Joshi Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
  • Rajendra Parajuli Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal

DOI:

https://doi.org/10.3126/bibechana.v22i3.71498

Keywords:

Density functional theory, Graphitic Carbon Nitride (GCN), Electronic properties, Magnetic Properties, Adsorption

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.

Downloads

Download data is not yet available.
Abstract
73
pdf
94

Downloads

Published

2025-09-15

How to Cite

Poudel, G. N., Shrestha, P., Rijal, N. P., Sharama, S. R., Pradhan Joshi, L., & Parajuli, R. (2025). First principles investigation of graphitic carbon nitride (GCN) monolayer embedded with transition metals (Ni, Pd, and Pt) as a NO sensor. BIBECHANA, 22(3), 215–222. https://doi.org/10.3126/bibechana.v22i3.71498

Issue

Vol. 22 No. 3 (2025)

Section

Research Articles

License

Copyright (c) 2025 The Author(s)

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

This license enables reusers to distribute, remix, adapt, and build upon the material in any medium or format for noncommercial purposes only, and only so long as attribution is given to the creator.

Most read articles by the same author(s)