Adsorption behavior of greenhouse gases on Pd and B co-doped graphitic carbon nitride: a greenhouse gas sensor, or scavenger
Kumar A, ULLAH I, Verma ML, Dixit G (2026)
Publication Type: Journal article
Publication year: 2026
Journal
Book Volume: 165
Article Number: 113637
DOI: 10.1016/j.diamond.2026.113637
Abstract
Density functional theory (DFT) was used to analyze the adsorption mechanism of greenhouse gases (CO2, CH4, NF3, and N2O) on pristine, palladium-doped, and boron/palladium co-doped graphitic carbon nitride. It is shown that gases adsorbed on the pristine graphitic carbon nitride surface exhibit weak interaction, while the doped system shows stronger adsorption for most of the gases. The findings from density of states, projected density of states, change in band gap, and charge transfer analysis demonstrate that the incorporation of palladium and boron‑palladium atoms substantially improves the adsorption capacity of the graphitic carbon nitride monolayer for various greenhouse gases, with adsorption energies varying from −0.06 eV to −6.21 eV. Both doped monolayers also have the charge transfer range from −0.01 |e| to −1.27 |e|. Most of the transferred charges are accumulated at the lower unoccupied molecular orbital of greenhouse gases. A higher amount of charge transfer also leads to deformation of the gas geometry. Therefore, the palladium-doped graphitic carbon nitride monolayer can be regarded as a potential resistive gas sensor for CO2, NF3, and N2O gases, while the high adsorption energy and charge transfer for boron‑palladium-doped graphitic carbon nitride make it a potential candidate for a one-time sensor or a scavenger.
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APA:
Kumar, A., ULLAH, I., Verma, M.L., & Dixit, G. (2026). Adsorption behavior of greenhouse gases on Pd and B co-doped graphitic carbon nitride: a greenhouse gas sensor, or scavenger. Diamond and Related Materials, 165. https://doi.org/10.1016/j.diamond.2026.113637
MLA:
Kumar, Ajay, et al. "Adsorption behavior of greenhouse gases on Pd and B co-doped graphitic carbon nitride: a greenhouse gas sensor, or scavenger." Diamond and Related Materials 165 (2026).
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