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Electronic Properties of Adsorption of CO, CO2, OH, and B2 on Nitrogen Doped Graphene Nanosheets as a Gas Sensor Application for Harmful Gases

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Figure

Fig.  1  illustrates  the  optimized  structure  of  N-graphene,  it  found  that  the  C–C  bond  length  is  be  1.31  Å,  which  is  smaller  than
Table I: The electronic and structure properties of adsorption of CO, CO 2 , OH and B 2  on N-graphene at sites A and B
Fig. 4: The Density of states of adsorption gas molecules of (a) and (b) CO, (c) and (d) CO 2 , (e) and (f) OH, (g) and (h)  B 2  on N-graphene
Fig.  5  (1)  shows  the  computed  IR  spectra  of  pristine  N-graphene.  The  harmonic  vibrational  frequencies  were  calculated  for  the  studied  using  3-21G  N-stretching  at  the  2101.48 and 1569.19 cm -1

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