Adsorption of Small Molecules on Niobium Doped Graphene: A Study Based on Density Functional Theory

Content Provider	Semantic Scholar
Author	Kumar, Jitendra Nemade, Harshal B. Giri, P. K.
Copyright Year	2018
Abstract	The letter presents the adsorption properties of CO, NH3, CH4, SO2, and H2S molecules over niobium doped graphene sheet (Nb/G). Using density functional theory, the optimum configuration and orientation of adsorbent molecules over the Nb/G surface are geometrically optimized, and adsorption energy, adsorption distance, Hirshfeld charge transfer, electron localization function, and the work function of Nb/G-molecule systems are calculated. CO and SO2 molecules over Nb/G show chemisorption, hence they have high reactivity towards Nb/G. Adsorption of NH3, CH4, and H2S on Nb/G shows physisorption as they are weakly adsorbed. The adsorption of these molecules indicates the suitability of Nb/G as a sensor. To understand the superiority of Nb/G over pristine graphene, comparison of adsorption properties was made between the two systems. The work function of Nb/G with adsorbed molecule suggests that the Fermi level of Nb/G surface may be controlled by the selection of appropriate adsorbent molecules. Therefore, Nb/G could be a good candidate for gas sensing application.
Starting Page	296
Ending Page	299
Page Count	4
File Format	PDF HTM / HTML
Volume Number	39
Alternate Webpage(s)	http://www.iitg.ac.in/physics/fac/giri/peer_j/paper/IEEEEDL.pdf
Alternate Webpage(s)	https://doi.org/10.1109/led.2017.2787203
Journal	IEEE Electron Device Letters
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article