First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene

In the search for a high-sensitivity sensor for HF gas, the adsorption of HF molecules on both intrinsic and Al-doped graphene sheets is studied by first-principles calculations. We find that the adsorption mechanisms of HF molecules are different for intrinsic graphene and Al-doped graphene. Al-doped graphene has higher adsorption energy and shorter connecting distance to the HF molecule than intrinsic graphene. The calculated net electron transfers, electronic density difference images and densities of states give evidence that the adsorption of HF molecules on Al-doped graphene is by chemisorption, while there is weak physisorption on intrinsic graphene. Therefore, Al-doped graphene can be expected to have applications as a novel sensor for the detection of HF gas. The HF molecules adsorbed on Al-doped graphene material can be reactivated by applying an external electric field of 0.013 a.u.

[1]  Chengbu Liu,et al.  A novel aluminum-doped carbon nanotubes sensor for carbon monoxide , 2007 .

[2]  Kong,et al.  Nanotube molecular wires as chemical sensors , 2000, Science.

[3]  B. Delley.  Hardness conserving semilocal pseudopotentials , 2002 .

[4]  Jose Maria Kenny,et al.  Sensors for sub-ppm NO2 gas detection based on carbon nanotube thin films , 2003 .

[5]  B. Delley.  From molecules to solids with the DMol3 approach , 2000 .

[6]  P. Moseley,et al.  Solid state gas sensors , 1997 .

[7]  Q. Jiang,et al.  Enhancement of CO detection in Al doped graphene , 2008, 0806.3172.

[8]  Saurabh Chopra,et al.  Selective gas detection using a carbon nanotube sensor , 2003 .

[9]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[10]  Bing-Lin Gu,et al.  Adsorption of Gas Molecules on Graphene Nanoribbons and Its Implication for Nanoscale Molecule Sensor , 2008, 0803.1516.

[11]  P. Kim,et al.  Experimental observation of the quantum Hall effect and Berry's phase in graphene , 2005, Nature.

[12]  B. Delley.  Vibrations and dissociation of molecules in strong electric fields: N2, NACl, H2O and SF6 , 1998 .

[13]  R. A. McGill,et al.  Nerve agent detection using networks of single-walled carbon nanotubes , 2003 .

[14]  A. Geim,et al.  Two-dimensional gas of massless Dirac fermions in graphene , 2005, Nature.

[15]  F. M. Peeters,et al.  Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study , 2007, 0710.1757.

[16]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[17]  C. Berger,et al.  Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics. , 2004, cond-mat/0410240.

[18]  Chongwu Zhou,et al.  Detection of NO2 down to ppb levels using individual and multiple In2O3 nanowire devices , 2004 .

[19]  Q. Jiang,et al.  Correlation of the applied electrical field and CO adsorption/desorption behavior on Al-doped graphene , 2010 .

[20]  J. Nørskov,et al.  Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals , 1999 .

[21]  K. Novoselov,et al.  Detection of individual gas molecules adsorbed on graphene. , 2006, Nature materials.

[22]  Andre K. Geim,et al.  Electric Field Effect in Atomically Thin Carbon Films , 2004, Science.

[23]  M. Meyyappan,et al.  Carbon Nanotube Sensors for Gas and Organic Vapor Detection , 2003 .

[24]  K. Novoselov,et al.  Molecular doping of graphene. , 2007, Nano letters.

[25]  J. Medlin,et al.  Theoretical study of the adsorption and dissociation of oxygen on Pt(111) in the presence of homogeneous electric fields. , 2005, The journal of physical chemistry. B.

[26]  Andre K. Geim,et al.  The rise of graphene. , 2007, Nature materials.

[27]  Andre K. Geim,et al.  Two-dimensional atomic crystals. , 2005, Proceedings of the National Academy of Sciences of the United States of America.