Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes
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摘要
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first-principles calculations. The structure and stability of continuous hydrogenation in single vacancy were investigated. Several new stable structures were found, along with their corresponding energy barriers. In double-vacancy graphene, the preferred sites of H atoms were identified, and H2 molecule desorption and adsorption of from/on were calculated from the energy barriers. This work provides a systematic and comprehensive understanding of hydrogen behavior on defected graphene.
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first-principles calculations. The structure and stability of continuous hydrogenation in single vacancy were investigated. Several new stable structures were found, along with their corresponding energy barriers. In double-vacancy graphene, the preferred sites of H atoms were identified, and H2 molecule desorption and adsorption of from/on were calculated from the energy barriers. This work provides a systematic and comprehensive understanding of hydrogen behavior on defected graphene.
Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first-principles calculations. The structure and stability of continuous hydrogenation in single vacancy were investigated. Several new stable structures were found, along with their corresponding energy barriers. In double-vacancy graphene, the preferred sites of H atoms were identified, and H2 molecule desorption and adsorption of from/on were calculated from the energy barriers. This work provides a systematic and comprehensive understanding of hydrogen behavior on defected graphene.
引文
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16.R.Balog,B.J.Jorgensen,L.Nilsson et al.,Bandgap opening in graphene induced by patterned hydrogen adsorption.Nat.Mat.9,315-319(2010).https://doi.org/10.1038/NMAT2710
17.B.S.Pujari,S.Gusarov,M.Brett et al.,Single-side-hydrogenated graphene:density functional theory predictions.Phys.Rev.B 84,041402(2011).https://doi.org/10.1103/PhysRevB.84.041402
18.S.S.Han,H.Jung,D.H.Jung et al.,Stability of hydrogenation states of graphene and conditions for hydrogen spillover.Phys.Rev.B 85,155408(2012).https://doi.org/10.1103/PhysRevB.85.155408
19.W.Zhou,J.Zhou,J.Shen et al.,First-principles study of highcapacity hydrogen storage on graphene with Li atoms.J.Phys.Chem.Solids 73,245-251(2012).https://doi.org/10.1016/j.jpcs.2011.10.035
20.V.Tozzini,V.Pellegrini,Prospects for hydrogen storage in graphene.Phys.Chem.Chem.Phys.15,80-89(2013).https://doi.org/10.1039/c2cp42538f
21.S.Gadipelli,Z.Guo,Graphene-based materials:synthesis and gas sorption,storage and separation.Prog.Mater Sci.69,1-60(2015).https://doi.org/10.1016/j.pmatsci.2014.10.004
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23.M.L.Guillou,N.Toulhoat,Y.Pipon et al.,Deuterium migration in nuclear graphite:consequences for the behavior of tritium in CO2-cooled reactors and for the decontamination of irradiated graphite waste.J.Nucl.Mater.461,72-77(2015).https://doi.org/10.1016/j.jnucmat.2015.03.005
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25.Y.Miura,H.Kasai,W.Dino et al.,First principles studies for the dissociative adsorption of H2on graphene.J.Appl.Phys.933,395-400(2003).https://doi.org/10.1063/1.1555701
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27.M.Terrones,A.R.Botello-Mendez,J.Campos-Delgado et al.,Graphene and graphite nanoribbons:morphology,properties,synthesis,defects and applications.Nano Today 5,351-372(2010).https://doi.org/10.1016/j.nantod.2010.06.010
28.K.S.Novoselov,A.K.Geim,S.V.Morozov et al.,Two-dimensional gas of massless dirac fermions in graphene.Nature 438,197-200(2005).https://doi.org/10.1038/nature04233
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30.A.Hashimoto,K.Suenaga,A.Gloter et al.,Direct evidence for atomic defects in graphene layers.Nature 430,870-873(2004).https://doi.org/10.1038/nature02817
31.P.O.Lehtinen,A.S.Foster,Y.Ma et al.,Irradiation-induced magnetism in graphite:a density functional study.Phys.Rev.Lett.93,187202(2004).https://doi.org/10.1103/PhysRevLett.93.187202
32.O.V.Yazyev,L.Helm,Defect-induced magnetism in graphene.Phys.Rev.B 7,125408(2007).https://doi.org/10.1103/Phys RevB.75.125408
33.V.M.Pereira,D.S.Lopes,N.A.Castro,Modeling disorder in graphene.Phys.Rev.B 77,115109(2008).https://doi.org/10.1103/PhysRevB.77.115109
34.O.V.Yazyev,Magnetism in disordered graphene and irradiated graphite.Phys.Rev.Lett.101,037203(2008).https://doi.org/10.1103/PhysRevLett.101.037203
35.J.C.Meyer,C.Kisielowski,R.Erni et al.,Direct imaging of lattice atoms and topological defects in graphene membranes.Nano Lett.8,3582-3586(2008).https://doi.org/10.1021/nl801386m
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