Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia

Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

“…On the other hand, small positive value of Laplacian (∇ 2 ρ ) with ρ < 0.1 au attributes the weak noncovalent nature of interaction forces. [ 44 ] Our results illustrate that all the interactions are noncovalent in nature because electronic charge density ( ρ ) values are less than 0.1 au along with the small positive value of ∇ 2 ρ . The ρ values are ranging from 0.003 to 0.008 au for L 1 @GDY complex, whereas these values for L 2 @GDY and L 3 @GDY complexes are ranging from 0.002 to 0.008 and 0.004 to 0.007 au, respectively.…”

“…In order to further elaborate the binding energies of complexes by splitting in four physical and meaningful noncovalent components, SAPT0 analysis is performed. [ 44,45 ] These components include electrostatic, induction, dispersion, and exchange, indicating attractive hydrogen bonding, London dispersion, induce dipole, and repulsive steric forces, respectively. The total SAPT0 energies (Table 1 and Figure 4) of complexes are well consistent with the trend of binding distances (vide supra).…”

Metal‐Decorated Crown Ether‐Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption

“…The interaction of the molecules with the heteroatoms of the nanopores is governed predominantly by electrostatics, induction, and dispersion forces, and the computed binding strengths are larger than the binding strengths for the adsorption of NH 3 , H 2 O, and HF on pristine graphene (Figure 3). [38,42] In contrast to the NH... , OH... , and FH... interactions for binding on pristine graphene, in case of GCEs, interactions are governed by strong dipole-dipole, induction-based, and dispersion interactions. Among the pristine GCEs, N-based GCEs are better compared to O-based GCEs for molecular adsorption.…”

“…[37] In a very recent study, Yar et comparatively weaker binding (−8.54 and −6.91 kcal mol −1 , respectively). [38] The interactions between the GCE substrates and gas molecules are due to the electrostatic, induction, and dispersion interactions. In this work, we explore metal decoration of GCEs as a strategy for achieving enhanced molecular adsorption.…”

The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X = Cl, Br, I) explosives

“…C 2 N has been used in many elds like batteries, [32][33][34] catalysis, 35,36 optical devices, 37 gas storage 38,39 and photo-catalysis, 40 C 2 N surface with electron-rich nitrogenated cavity has tremendous potential of electrochemical sensor, as reported earlier by Xu et al 41 It has also been studied for physical adsorption of toxic and noble gases like H 2 S, HF, NH 3 , HCN, CH 4 , N 2 , CO 2 , He, Ne and Ar. 42,43 To the best of our knowledge, the selected C 2 N surface has not been previously studied as an electrochemical sensor for NX 3 explosives. The electron-rich nitrogenated cavity of C 2 N is thermally stable with a high surface to volume ratio, which provides an ideal environment for the interaction of analytes.…”