Citation

Lim, Thong Leng and Yoon, Tiem Leong and Abdullahi, Yusuf Zuntu (2019) Biogas detection on carbon nitride sheet with embedded Mn atom: dispersion-corrected density functional theory. Materials Research Express, 6 (6). ISSN 2053-1591

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Abstract

This article investigates the structural, electronic and magnetic properties of three configurations of Mn embedded gCN1–Mn (s-triazine), gCN2–Mn (heptazine) and gCN3–Mn (C2N) sheets with adsorbed atoms () and molecules () via DFT + U calculations with the inclusion of van der Waals (vdW) corrections. Our results show that all the atoms and molecules chemisorb on the gCN1–Mn, gCN2–Mn and gCN3–Mn systems. The total magnetic moment of both sheets after adsorption could reduce or increase, depending on the spin state coupling of the unpaired electrons in the 3d orbitals of the Mn atom and the adsorbed atom/molecules and surrounding atoms. It is found that the semiconducting property of gCN1–Mn, gCN2–Mn, and gCN3–Mn are modulated into a wide band gap, metallic or half-metallic through the adsorption of atoms and biogas molecules. Based on our estimates, biogas molecules can be detected with high degree of sensitivity for the gCN1–Mn case where the electronic property predominantly changes into either metal or half-metallic. Moreover, the calculated values of adsorption energy numerically infer that gCN2–Mn, which has a less positive adsorption energy would have a shorter recovery time as compared to gCN1–Mn and gCN3–Mn.

Item Type:	Article
Uncontrolled Keywords:	gCN1 − Mn (s-triazine), gCN2 − Mn (heptazine) and gCN3 − Mn (C2N), Mn embedment, Atoms and Molecules Adsorption, Structural Electronic and Magnetic Properties, DFT calculations.
Subjects:	Q Science > QC Physics > QC170-197 Atomic physics. Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	17 Feb 2022 00:58
Last Modified:	17 Feb 2022 00:58
URII:	http://shdl.mmu.edu.my/id/eprint/9151

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