Abstract
A study is carried out on Zigzag Graphene Oxide Nanoribbon (ZGONR) to optimize its sensing performance towards H2S gas. The main objective of this research work is to observe the change in electronic properties i.e density of states (DOS), adsorption energy and band structures of ZGONR on adsorption of H2S gas. The ZGONR with N = 4 along width is used in present study. Density Functional Theory (DFT) is used to calculate the change in electronic properties. The Generalized Gradient Approximation (GGA) with Perdew-Burke-Erhenzof (PBE) are used for the exchange-correlation potential studies. On introduction of Copper (Cu) metal atom and Copper oxide (CuO) atom in nanoribbon, additional changes are observed in it. The observations show that ZGONR decorated with Cu and CuO exhibits strong bonding with H2S as compared to ZGONR and chemisorption occurs. The substantial increase in binding energy of ZGONR decorated with Cu and CuO in comparison to ZGONR in presence of H2S gas suggest it as a suitable material for H2S gas sensor.
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