Adsorption of gases from SF6 decomposition on aluminum-doped SWCNTs: a density functional theory study

Adsorption of gases produced by SF6 decomposition (i.e., SO2, H2S, SOF2, SO2F2, and CF4) by aluminum-doped zigzag (8, 0) single-walled carbon nanotubes (Al-SWCNTs) was investigated based on first-principles density functional theory (DFT). Different binding sites were considered to determine the most stable structures. Furthermore, adsorption energy, density of state, band structure, frontier molecular orbital, and population were analyzed to interpret the mechanism of gas adsorption on the surface of Al-SWCNTs. The calculation results predicted that the Al atom acted as an active site to adsorb the SF6 decomposition products in the adsorption process. SO2, H2S, and CF4 molecules were adsorbed on the sidewall of Al-SWCNTs by physisorption, whereas SOF2 and SO2F2 were molecularly chemisorbed. Conductivity of Al-SWCNTs was increased when the gas molecules of SO2, H2S, and SO2F2 were adsorbed. Conversely, SOF2 adsorption slightly decreased the conductivity of the adsorption system. Al-SWCNTs were insensitive to CF4. The different responses in conductivity of Al-SWCNTs for different gas molecule adsorptions present a potential selective and sensitive gas detection sensor.

[1]  Shoushan Fan,et al.  Controlled growth of super-aligned carbon nanotube arrays for spinning continuous unidirectional sheets with tunable physical properties. , 2008, Nano letters.

[2]  Jörg Fink,et al.  Hydrogen storage in carbon nanostructures , 2002 .

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

[4]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .

[5]  R. T. Sanderson.  Electronegativity and bond energy , 1983 .

[6]  Ju Tang,et al.  Partial discharge recognition through an analysis of SF6 decomposition products part 1: decomposition characteristics of SF6 under four different partial discharges , 2012, IEEE Transactions on Dielectrics and Electrical Insulation.

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

[8]  M. Buongiorno Nardelli,et al.  Carbon nanotube-metal cluster composites: a new road to chemical sensors? , 2005, Nano letters.

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

[10]  Ju Tang,et al.  Characteristics of the Concentration Ratio of $ \hbox{SO}_{2}\hbox{F}_{2}$ to $\hbox{SOF}_{2}$ as the Decomposition Products of $\hbox{SF}_{6}$ Under Corona Discharge , 2012, IEEE Transactions on Plasma Science.

[11]  Nicola Marzari,et al.  Gate modulation in carbon nanotube field effect transistors-based NH3 gas sensors , 2008 .

[12]  Hong-xia Wang,et al.  Phosphorus-doped graphene and (8, 0) carbon nanotube: Structural, electronic, magnetic properties, and chemical reactivity , 2013 .

[13]  V. Biju,et al.  Production of hydrogen from hydrogen sulfide assisted by dielectric barrier discharge , 2012 .

[14]  K. Azizi,et al.  Computational study of Al- or P-doped single-walled carbon nanotubes as NH3 and NO2 sensors , 2013 .

[15]  Candace K. Chan,et al.  Printable thin film supercapacitors using single-walled carbon nanotubes. , 2009, Nano letters.

[16]  Alexander Star,et al.  Gas sensor array based on metal-decorated carbon nanotubes. , 2006, The journal of physical chemistry. B.

[17]  Xiaoxing Zhang,et al.  A simulation of Pd-doped SWCNTs used to detect SF6 decomposition components under partial discharge , 2014 .

[18]  Michael Schwartz,et al.  Catalytic membrane reactors for spontaneous synthesis gas production , 2000 .

[19]  Junya Suehiro,et al.  Schottky-type response of carbon nanotube NO2 gas sensor fabricated onto aluminum electrodes by dielectrophoresis , 2006 .

[20]  Q. Cai,et al.  A DFT study of gas molecules adsorption on the anatase (0 0 1) nanotube arrays , 2013 .

[21]  Kang Zhao,et al.  Sensitive Detection of Elemental Mercury Vapor by Gold Nanoparticle Decorated Carbon Nanotube Sensors. , 2011, The journal of physical chemistry. C, Nanomaterials and interfaces.

[22]  S. Tans,et al.  Room-temperature transistor based on a single carbon nanotube , 1998, Nature.

[23]  R. S. Mulliken.  Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .

[24]  A. Belarbi,et al.  Optical detection of corona discharges in SF6, CF4, and SO2 under dc and 50-Hz ac voltages , 1991 .

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

[26]  Bing Yang,et al.  Detection of Partial Discharge in SF6 Decomposition Gas Based on Modified Carbon Nanotubes Sensors , 2012 .

[27]  N. Myung,et al.  Sensitive detection of H2S using gold nanoparticle decorated single-walled carbon nanotubes. , 2010, Analytical chemistry.

[28]  Robert G. Parr,et al.  Density Functional Theory of Electronic Structure , 1996 .

[29]  Ju Tang,et al.  Adsorption of SF6 decomposed gas on anatase (101) and (001) surfaces with oxygen defect: A density functional theory study , 2014, Scientific Reports.

[30]  S. Iijima.  Helical microtubules of graphitic carbon , 1991, Nature.

[31]  Xin Zhou,et al.  Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules , 2010 .

[32]  Xiaoxing Zhang,et al.  A DFT study of SF6 decomposed gas adsorption on an anatase (1 0 1) surface , 2013 .

[33]  L. Kavan,et al.  Defects in individual semiconducting single wall carbon nanotubes: Raman spectroscopic and in situ Raman spectroelectrochemical study. , 2010, Nano letters.

[34]  Angel Rubio,et al.  Single‐Walled Carbon Nanotube–Polymer Composites: Strength and Weakness , 2000 .