Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN
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DOI: 10.1007/s00894-019-4048-x
Abstract: Hydrogen cyanide (HCN) adsorption on pristine and B–N doped biphenylene nanosheets was investigated by means of density functional theory calculations. According to biphenylene geometry, all distinct possible B–N substitutions were designed. Adsorption energy and electronic… read more here.
Keywords: adsorption; pristine doped; theory; doped biphenylene ... See more keywords