Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations
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Studies of hydrogen sulfide (H2S) and ammonia (NH3) adsorption on phosphorus (P) and silicon (Si) doped graphene are performed by ab initio calculations using the periodic density functional theory (DFT). The P and Si incorporation in graphene distorts the unit cell altering the bond lengths and angles. Unlike the pristine, the phosphorus-doped graphene shows a metallic behavior, and the silicon-doped graphene is a semiconductor with an energy gap of 0.25 eV. Moreover, the electronic properties of phosphorus-doped graphene may change with the adsorption of hydrogen sulfide and ammonia. However, the silicon-doped graphene only shows changes with the adsorption of hydrogen sulfide. In addition, the silicon-doped graphene exhibits chemisorption when interacting with ammonia. According to the obtained results, phosphorus-doped graphene is suitable as a gas sensor of hydrogen sulfide and ammonia, in contrast with the silicon-doped structure, which may be used as a sensor of hydrogen sulfide.
KeywordsGraphene Doped Adsorption Density functional theory Gas sensor
The authors would like to thank the doctorate program in materials of the Universidad Autónoma de Coahuila. RGD would like to acknowledge CONACyT postdoctoral scholarship. G.H.C. acknowledges the financial support of VIEP-BUAP, grant HECG-EXC-157, CONACYT project #223180 and Cuerpo Académico Física Computacional de la Materia Condensada (BUAP-CA-191). Calculations were performed in the IFUAP and LNS-BUAP.
- 6.Jo G, Choe M, Lee S, Park W, Kahng YH, Lee T (2012) The application of graphene as electrodes in electrical and optical devices. Nanotechnology 23:1–20Google Scholar
- 19.Ma J, Michaelides A, Alfè D, Schimka L, Kresse G, Wang E (2011) Adsorption and diffusion of water on graphene from first principles. Phys Rev B 84:033402-1 033402-4Google Scholar
- 21.Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G, Cococcioni M, Dabo I, Corso A, Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin L, Marzari N, Mauri F, Mazzarello R, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A, Smogunov A, Umari P, Wentzcovitch R (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 21:395502CrossRefGoogle Scholar
- 24.Popov VN, Lambin P (2006) Carbon nanotubes: from basic research to nanotechnology. Springer, Dordrecht, p 253Google Scholar
- 27.Panchakarla LS, Subrahmanyam KS, Saha SK, Govindaraj G, Krishnamurthy HR, Waghmare UV, Rao CNR (2009) Synthesis, structure and properties of boron- and nitrogen-doped graphene. Adv Mater 21:4726–4730Google Scholar