Prediction of a highly sensitive molecule sensor for SOx detection based on TiO2/MoS2 nanocomposites: a DFT study

ABSTRACT First principles calculations within density functional theory have been carried out to investigate the adsorptions of SOx (x = 1, 2) molecules on TiO2/MoS2 nanocomposites in order to fully discover the gas sensing capabilities of TiO2/MoS2 composite systems. The van der Waals interactions were included to obtain the most stable geometrical structures of TiO2/MoS2 nanocomposites with adsorbed SOx molecules. SOx molecules preferentially interact with the doped nitrogen and fivefold coordinated titanium sites of the TiO2 anatase nanoparticles because of their higher activities in comparison with the other sites. The results presented include structural parameters such as bond lengths and bond angles and energetics of the systems such as adsorption energies. The variation of electronic structures are discussed in view of the density of states and molecular orbitals of the SOx molecules adsorbed on the nanocomposites. The results show that the adsorption of the SOx molecule on the N-doped TiO2/MoS2 nanocomposite is energetically more favorable than the adsorption on the undoped one, implying that the nitrogen doping helps to strengthen the interaction of SOx molecules with TiO2/MoS2 nanocomposites. These calculated results thus provide a theoretical basis for the potential applications of TiO2/MoS2 nanocomposites in the removal and sensing of harmful SOx molecules. GRAPHICAL ABSTRACT

[1]  J. Banfield,et al.  Conversion of perovskite to anatase and TiO 2 (B); a TEM study and the use of fundamental building blocks for understanding relationships among the TiO 2 minerals , 1992 .

[2]  D. Moro,et al.  Adsorption of F2CCFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations , 2015 .

[3]  Anton Kokalj,et al.  Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale , 2003 .

[4]  P. Ye,et al.  Channel length scaling of MoS2 MOSFETs. , 2012, ACS nano.

[5]  Hua Zhang,et al.  Fabrication of single- and multilayer MoS2 film-based field-effect transistors for sensing NO at room temperature. , 2012, Small.

[6]  J. Kong,et al.  Integrated circuits based on bilayer MoS₂ transistors. , 2012, Nano letters.

[7]  Stefan Grimme,et al.  Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..

[8]  M. Delle Piane,et al.  Does Dispersion Dominate over H-Bonds in Drug-Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents. , 2013, Journal of chemical theory and computation.

[9]  Shengbai Zhang,et al.  MoS2 nanoribbons: high stability and unusual electronic and magnetic properties. , 2008, Journal of the American Chemical Society.

[10]  Lars Österlund,et al.  TiO2-based gas sensor: a possible application to SO2. , 2013, ACS applied materials & interfaces.

[11]  L. Dong,et al.  CO Adsorption and Oxidation on N-Doped TiO2 Nanoparticles , 2013 .

[12]  M. Fujihira,et al.  Heterogeneous photocatalytic oxidation of aromatic compounds on TiO2 , 1981, Nature.

[13]  K. Domen,et al.  Photocatalyst releasing hydrogen from water , 2006, Nature.

[14]  M. Fink,et al.  Structure determination of SO2 by electron diffraction , 1981 .

[15]  Taisuke Ozaki,et al.  Numerical atomic basis orbitals from H to Kr , 2004 .

[16]  Random Berry phase magnetoresistance as a probe of interface roughness in Si MOSFET's , 2000, cond-mat/0008375.

[17]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[18]  G. Galli,et al.  Electronic properties of MoS2 nanoparticles , 2007 .

[19]  N. Tasinato,et al.  N2-, O2- and He-collision-induced broadening of sulfur dioxide ro-vibrational lines in the 9.2 μm atmospheric window. , 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[20]  A. Radenović,et al.  Single-layer MoS2 transistors. , 2011, Nature nanotechnology.

[21]  Z. Yin,et al.  Synthesis of few-layer MoS2 nanosheet-coated TiO2 nanobelt heterostructures for enhanced photocatalytic activities. , 2013, Small.

[22]  Peter T Cummings,et al.  Adsorption of arginine-glycine-aspartate tripeptide onto negatively charged rutile (110) mediated by cations: the effect of surface hydroxylation. , 2013, ACS applied materials & interfaces.

[23]  T. Frauenheim,et al.  Tuning Magnetism and Electronic Phase Transitions by Strain and Electric Field in Zigzag MoS2 Nanoribbons. , 2012, The journal of physical chemistry letters.

[24]  C. Granqvist,et al.  Photo-fixation of SO2 in nanocrystalline TiO2 films prepared by reactive DC magnetron sputtering , 2009 .

[25]  K. Burke,et al.  Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .

[26]  Frank E. Osterloh,et al.  CdSe-MoS2: A Quantum Size-Confined Photocatalyst for Hydrogen Evolution from Water under Visible Light , 2010 .

[27]  A. Fujishima,et al.  Electrochemical Photolysis of Water at a Semiconductor Electrode , 1972, Nature.

[28]  Gupta.  Preparation and characterization of layered superconductors. , 1991, Physical review. B, Condensed matter.

[29]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[30]  A. Aruchamy,et al.  Photoelectrochemistry and photovoltaics of layered semiconductors , 1992 .

[31]  T. Ozaki,et al.  Variationally optimized basis orbitals for biological molecules. , 2004, The Journal of chemical physics.

[32]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[33]  Ying Dai,et al.  In-plane interfacing effects of two-dimensional transition-metal dichalcogenide heterostructures. , 2016, Physical chemistry chemical physics : PCCP.

[34]  J. Hanson,et al.  Nanostructured oxides in chemistry: characterization and properties. , 2004, Chemical reviews.

[35]  A. Kis,et al.  Breakdown of high-performance monolayer MoS2 transistors. , 2012, ACS nano.

[36]  Qiyuan He,et al.  Fabrication of flexible MoS2 thin-film transistor arrays for practical gas-sensing applications. , 2012, Small.

[37]  E. Fujita,et al.  N doping of TiO2(110): photoemission and density-functional studies. , 2006, The Journal of chemical physics.

[38]  Clausen,et al.  Atomic-scale structure of single-layer MoS2 nanoclusters , 2000, Physical review letters.

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

[40]  M. Delle Piane,et al.  Silica-based materials as drug adsorbents: first principle investigation on the role of water microsolvation on Ibuprofen adsorption. , 2014, The journal of physical chemistry. A.

[41]  C. Granqvist,et al.  Spectroscopic study of the photofixation of SO2 on anatase TiO2 thin films and their oleophobic properties. , 2012, ACS applied materials & interfaces.

[42]  Yufu Xu,et al.  Synthesis of nano-MoS2/TiO2 composite and its catalytic degradation effect on methyl orange , 2010 .

[43]  H. Lipson.  Crystal Structures , 1949, Nature.

[44]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[45]  J. Yates,et al.  Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results , 1995 .