Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules

Abstract The adsorption of three types of gas molecules (SO 2 , CH 3 OH, and CH 4 ) on to Pd-doped (5,5) single-walled carbon nanotubes (Pd-SWCNTs) has been investigated within density functional theory. The Pd-SWCNTs can be utilized as good sensors for the three types of small molecules due to strong binding energy and large electron charge transfer between the Pd-SWCNTs and these small molecules. The adsorption features of the three types of molecules are all different from one another. The adsorption of SO 2 and CH 3 OH on to the Pd-SWCNTs is attributed to chemical adsorption and physical adsorption, respectively, while the interaction between CH 4 and the Pd-SWCNT is electrostatic interaction and a bound complex of (Pd-SWCNT)–(CH 4 ) + forms due to charge transfer between them. Density of states and molecular orbital of the Pd-SWCNT and M–Pd-SWCNT (M = SO 2 , CH 3 OH, and CH 4 ) were analyzed to interpret the changes in electronic structure, conductivity, and binding energy upon adsorption.

[1]  T. Ichihashi,et al.  Single-shell carbon nanotubes of 1-nm diameter , 1993, Nature.

[2]  Hongjie Dai,et al.  Ab initio study of CNT NO2 gas sensor , 2004 .

[3]  A. Savin,et al.  THE CORRELATED ELECTRON DENSITY OF ALKALI ATOMS: PSEUDOPOTENTIAL AND DENSITY-FUNCTIONAL RESULTS , 1983 .

[4]  J. Davidsson,et al.  The photodissociation dynamics of dibromobenzenes and tribromobenzene in the gas phase studied with femtosecond pump–probe spectroscopy , 2003 .

[5]  Young Hee Lee,et al.  Fully sealed, high-brightness carbon-nanotube field-emission display , 1999 .

[6]  Minquan Tian,et al.  Semiconductor Carbon Nanotubes as Ultrafast Switching Materials for Optical Telecommunications , 2003 .

[7]  Kyeongjae Cho,et al.  Ab Initio Study of Doped Carbon Nanotube Sensors , 2003 .

[8]  Y. A. Wang,et al.  Adsorption of Small Gas Molecules onto Pt-Doped Single-Walled Carbon Nanotubes , 2008 .

[9]  M. Blomberg,et al.  Mechanisms for the reactions between methane and the neutral transition metal atoms from yttrium to palladium , 1992 .

[10]  Jesús Lozano,et al.  Novel selective sensors based on carbon nanotube films for hydrogen detection , 2007 .

[11]  Noel M. O'Boyle,et al.  cclib: A library for package‐independent computational chemistry algorithms , 2008, J. Comput. Chem..

[12]  E. Snow,et al.  Role of defects in single-walled carbon nanotube chemical sensors. , 2006, Nano letters.

[13]  Yoon,et al.  Crossed nanotube junctions , 2000, Science.

[14]  Otto Zhou,et al.  Materials science of carbon nanotubes: fabrication, integration, and properties of macroscopic structures of carbon nanotubes. , 2002, Accounts of chemical research.

[15]  Yan Alexander Wang,et al.  Chemistry of Single-Walled Carbon Nanotubes , 2009 .

[16]  X. W. Liu,et al.  Well-aligned carbon nitride nanotubes synthesized in anodic alumina by electron cyclotron resonance chemical vapor deposition , 1999 .

[17]  Cheol-Woong Yang,et al.  Defect-induced loading of Pt nanoparticles on carbon nanotubes , 2007 .

[18]  M. Meyyappan,et al.  Room temperature methane detection using palladium loaded single-walled carbon nanotube sensors , 2004 .

[19]  Michael J. Frisch,et al.  A direct MP2 gradient method , 1990 .

[20]  Saurabh Chopra,et al.  Carbon-nanotube-based resonant-circuit sensor for ammonia , 2002 .

[21]  Hong-Xing Zhang,et al.  Theoretical studies on square-planar pincer platinum(II) complex and its SO2 adducts: SO2 detector and potential luminescent probe , 2007 .

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

[23]  Solange B. Fagan,et al.  Ab Initio Study of Deformed Carbon Nanotube Sensors for Carbon Monoxide Molecules , 2004 .

[24]  G. Koten,et al.  Selective detection of SO2 at room temperature based on organoplatinum functionalized single-walled carbon nanotube field effect transistors , 2009 .

[25]  Lianmao Peng,et al.  Energetic, geometric, and electronic evolutions of K-doped single-wall carbon nanotube ropes with K intercalation concentration , 2004 .

[26]  P. Serp,et al.  Carbon nanotubes and nanofibers in catalysis , 2003 .

[27]  A. Kortan,et al.  Superconductivity at 28 K in RbxC60. , 1991, Physical review letters.

[28]  Y. A. Wang,et al.  Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon nanotubes. , 2010, Nanoscale.

[29]  Robert E. Gump,et al.  Carbon nanotube-based ethanol sensors , 2009, Nanotechnology.

[30]  Subband Population in a Single-Wall Carbon Nanotube Diode , 1999, cond-mat/9908109.

[31]  Phaedon Avouris,et al.  Molecular electronics with carbon nanotubes. , 2002, Accounts of chemical research.

[32]  A. Goldoni,et al.  Single-wall carbon nanotube interaction with gases: sample contaminants and environmental monitoring. , 2003, Journal of the American Chemical Society.

[33]  M. Dresselhaus,et al.  Structural systematics in boron-doped single wall carbon nanotubes , 2004 .

[34]  J. Limtrakul,et al.  Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis. , 2009, Journal of molecular graphics & modelling.

[35]  First-principles study of Li-intercalated carbon nanotube ropes , 1999, Physical review letters.

[36]  Hongjie Dai,et al.  Functionalized Carbon Nanotubes for Molecular Hydrogen Sensors , 2001 .

[37]  Zettl,et al.  Extreme oxygen sensitivity of electronic properties of carbon nanotubes , 2000, Science.

[38]  Sabina Botti,et al.  DFWM measurements of third-order susceptibility of single-wall carbon nanotubes grown without catalyst , 2003 .

[39]  Malinowski,et al.  Cage Destruction in Metal-Fullerene Clusters. , 1996, Physical review letters.

[40]  Feng Ding,et al.  Computational Studies of Catalytic Particles for Carbon Nanotube Growth , 2009 .

[41]  Vincenzo Barone,et al.  Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models , 1998 .

[42]  E. S. Snow,et al.  Chemical Detection with a Single-Walled Carbon Nanotube Capacitor , 2005, Science.

[43]  Bingqing Wei,et al.  Miniaturized gas ionization sensors using carbon nanotubes , 2003, Nature.

[44]  T. Liu,et al.  Theoretical studies upon the electronic structures and spectroscopic properties for a series of luminescent terpyridyl platinum(II) phenylacetylide complexes , 2008 .

[45]  Michael Dolg,et al.  Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd. , 2007, The Journal of chemical physics.