Abstract
The structure, adsorption characteristics, electronic properties, and charge transfer of SO2 and NO2 molecules on metal-doped gallium nitride nanosheets (M-GaNNSs; M = Ti and Cr) were scrutinized at the Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory. Two types, MGa-GaNNSs and MN-GaNNSs, of doped nanostructures were found. The MGa sites are more stable than the MN sites. The results showed that adsorption of SO2 and NO2 molecules on TiGa,N-GaNNSs is energetically more favorable than the corresponding CrGa,N-GaNNSs. The stability order of complexes is energetically predicted to be as NO2–TiGa-GaNNS > NO2–TiN-GaNNS > SO2–TiGa-GaNNS > NO2–CrN-GaNNS > SO2–TiN-GaNNS > NO2–CrGa-GaNNS > SO2–CrN-GaNNS > SO2–CrGa-GaNNS. The electron population analysis shows that charge is transferred from MGa,N-GaNNSs to the adsorbed gases. The TiGa-GaNNS is more sensitive than the other doped nanostructures to NO2 and SO2 gases. It is estimated that the sensitivity of TiGa-GaNNS to NO2 gas is more than to SO2 gas.
Highlights
At present, air pollution is a signi cant factor limiting economic progression.[1]
Analysis of the electron population of orbitals involved in the interaction between gases and nanosheets given in Table 2 reveals that the total electron population of Cr decreases by À0.040e, À0.097e, À0.071e and À0.172e in NO2–CrGa-gallium nitride nanosheets (GaNNSs), NO2–CrN-GaNNS, SO2–CrGa-GaNNS, SO2–CrN-GaNNS, respectively, in good agreement with the greater adsorption energies (AE) found for NO2(SO2)–CrN-GaNNSs compared with NO2(SO2)–CrGa-GaNNSs
DFT calculations are performed to consider the adsorption of sulfur dioxide and nitrogen dioxide molecules on metaldoped gallium nitride nanosheets
Summary
Air pollution is a signi cant factor limiting economic progression.[1]. The emission of toxicant gases into the air is a serious matter due to the dangers of these air pollutants.[2]. For the rst time in 2005, boron nitride (BN) nanosheets were forecast.[10] The honeycomb samples of BN sheets have analogies similar to graphene with equal numbers of alternating boron and nitrogen atoms that exhibit remarkable properties.[11] The electronic properties of BN sheets can be modi ed by B or N vacancies, Stone–Wales defects and doping heteroatoms.[12,13,14,15,16] In recent years, different studies have been done via surface quantum engineering of BN nanosheets.[17,18] For BN modi cation, the doped BN nanosheets were explored for developing a sensor for detecting harmful gases.[19,20,21]. The in uence of transition metals doping on the adsorption behavior of SO2 and NO2 on the metal doped GaNNSs for exploring the possibility of using the doped GaNNSs as candidates for removing and sensing of these molecules was considered at the Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory
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