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

Jitendra Kumar,Harshal B. Nemade,P. K. Giri

IEEE Electron Device Letters（2018）

引用 28|浏览2

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摘要

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 functio...

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关键词

Adsorption,Niobium,Graphene,Orbits,Sensors,Atomic measurements,Charge transfer

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