Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study

Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

“…Spin polarization was ignored as it did not make any distinguishable difference, neither in energy nor structure. The calculated bond lengths of C C in graphene and S O in isolated SO 2 are 1.42 and 1.45Å, respectively, which are consistent with published values [26].…”

“…Electron-ion interactions were described by the projector-augmented wave (PAW) method. A plane-wave basis set with cut-off energy 400 eV [26,27] was employed within the framework of the PAW method [28]. Gaussian smearing was used, with a smearing width 0.2 eV.…”

Two-Dimensional Materials for Sensing: Graphene and Beyond

“…Later both experimental and theoretical studies proved that the sensitivity of graphene based gas sensors can be enhanced significantly by introducing dopants such as boron, nitrogen, phosphorus, gallium, chromium, manganese, silicon, sulphur, etc., and defects [119][120][121][122][123][124]. The introduction of dopants into the crystal structure and defects into the basal plane modifies the physical, chemical and electrical properties of graphene, that could be tailored for improving the sensitivity and selectivity of graphene based gas sensors [125].…”

“…The strong chemical doping of doped graphene by the gas molecules was evident from the large values of adsorption energies and the charge transfers calculated using ab initio calculations. Chromium and manganese are found to be the best suitable dopants for the sensitive detection of SO2 [120]. Zhang et al proved strong chemisorption of H2S on Fe-doped graphene, suggesting the possibility of employing Fe-doped graphene for H2S gas detection [121].…”

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

“…As a dopant, Aluminum atom has been used toward doping process of graphene for diverse principles [20][21][22][23][24][25][26][27][28][29]. Characteristically, doping of Al into graphene transforms the electron density allotment in around of the doped atom.…”