doi: 10.1186/s11671-018-2687-y.
First-principles investigation of adsorption behaviors of small molecules on penta-graphene
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- PMID:30178213
- PMCID: PMC6120855
- DOI: 10.1186/s11671-018-2687-y
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First-principles investigation of adsorption behaviors of small molecules on penta-graphene
Hongbo Qin et al. Nanoscale Res Lett..
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Abstract
The gas-adsorption behaviors of small molecules CO, H2O, H2S, NH3, SO2, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, H2O, H2S, NH3, and SO2 are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after H2O, H2S, NH3, SO2, and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism.
Keywords: Adsorption behavior; First principles; Gas molecule; Gas sensing; Penta-graphene.
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The authors declare that they have no competing interests.
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Figures
Structure and geometry of PG:a 3 × 3 supercell,b front view of unit cell, andc side view of the adsorbate-PG atoms. The distance between two C2 atoms, the distance between C1 and C2 atoms, the thickness of PG, and the C2-C1-C2 angel are defined asl1,l2,d1, andθ, respectively
Top and side views of the most favorable adsorption configurations fora CO,b H2O,c H2S,d NH3,e SO2, andf NO on PG. The gray, red, white, yellow, and blue spheres represent C, O, H, S, and N atoms, respectively
Total electronic density of states (DOS) for molecule-PG systems (black), and projected DOS for small molecules (blue line with green shadow) and PG (red) in the adsorption system:a CO,b H2O,c H2S,d NH3,e SO2, andf NO. The Fermi level is set to zero (see the dash line)
Band structures of CO (a), H2O (b), H2S (c), NH3 (d), SO2 (e), and NO (f) on the surface of PG
The atom projected DOS (a) and electron localization function (ELF) of NO-PG (b)
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