Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study.

S, Hussain; R, Hussain; MY, Mehboob; SAS, Chatha; AI, Hussain; A, Umar; MU, Khan; M, Ahmed; M, Adnan; K, Ayub

doi:10.1021/acsomega.0c00507

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Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study.

Shared by NobleBlocks on Mar 26, 2020 • 12:00 AM UTC

Authors:

Hussain S

Hussain R

Mehboob MY

Abstract

Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated B12N12 (Cu-BN) is analyzed through density functional theory (DFT) calculations. Adsorption of coppe...

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