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Interaction Studies of Ammonia Gas Molecules on Borophene Nanosheet and Nanotubes: A Density Functional Study

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Abstract

The structural stability of borophene nanosheet and nanotubes, including electronic properties was explored using the density-functional-theory technique. Moreover, the stability of isolated pristine borophene nanosheet and nanotube is substantiated with the help of formation energy. The energy band gap of pristine borophene material is found to be semi-metallic. The interaction of NH3 molecules on borophene material is analyzed using Bader charge transfer, adsorption energy, density-of-states spectrum, energy band gap and percentage of average-energy-gap variation. The interaction of hazardous NH3 gas molecules on borophene nanosheet and nanotubes is studied at an atomistic level. The interaction of nitrogen atom in ammonia molecules on borophene material is observed to be the prominent adsorption site. The findings suggest that borophene nanosheets as well as nanotubes can be used as a chemi-resistor for the detection of ammonia molecules present in the atmosphere.

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  1. School of Electrical and Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, India

    V. Nagarajan & R. Chandiramouli

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Nagarajan, V., Chandiramouli, R. Interaction Studies of Ammonia Gas Molecules on Borophene Nanosheet and Nanotubes: A Density Functional Study. J Inorg Organomet Polym 28, 920–931 (2018). https://doi.org/10.1007/s10904-017-0761-z

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