3,154
Views
24
CrossRef citations to date
0
Altmetric
Focus on Carbon-neutral Energy Science and Technology

Mechanistic insights into water adsorption and dissociation on amorphous TiO2-based catalysts

Pages 44-52 | Received 27 Jun 2017, Accepted 23 Nov 2017, Published online: 19 Jan 2018

References

  • Wu NQ , Wang J , Tafen DN , et al . Shape-enhanced photocatalytic activity of single-crystalline anatase TiO2 (101) nanobelts. J Am Chem Soc. 2010;132:6679.
  • Yu J , Yu JC , Leung MKP , et al . Effects of acidic and basic hydrolysis catalysts on the photocatalytic activity and microstructures of bimodal mesoporous titania. J Catal. 2007;217:69.
  • Sato R , Shibuta Y , Shimojo F , et al . Effects of CO2 adsorption on proton migration on a hydrated ZrO2 surface: an ab initio molecular dynamics study. Phys Chem Chem Phys. 2017;19:20198–20205.
  • Morgan BJ , Watson GW . Polaronic trapping of electrons and holes by native defects in anatase TiO2 . Phys Rev B. 2009 Dec;80:233102. DOI:10.1103/PhysRevB.80.233102
  • Di Valentin C , Pacchioni G , Selloni A . Origin of the different photoactivity of n-doped anatase and rutile TiO2 . Phys Rev B. 2004;70(8):085116.
  • Landmann M , Rauls E , Schmidt WG . The electronic structure and optical response of rutile, anatase and brookite TiO2 . J Phys Condensed Matter. 2012;24(19):195503. Available from: http://stacks.iop.org/0953-8984/24/i=19/a=195503
  • Kandemir EB , Gonul B , Barkema G , et al . Modeling of the atomic structure and electronic properties of amorphous GaN1-xAsx. Comput Mater Sci. 2014;82:100. Available from: http://www.sciencedirect.com/science/article/pii/S0927025613005740
  • Zhang H , Chen B , Banfield JF , et al . Atomic structure of nanometer-sized amorphous TiO2 . Phys Rev B. 2008 Dec;78:214106. DOI:10.1103/PhysRevB.78.214106
  • Standridge SD , Schatz GC , Hupp JT . Toward plasmonic solar cells: protection of silver nanoparticles via atomic layer deposition of TiO2 . Langmuir. 2009;25(5):2596. DOI:10.1021/la900113e
  • Prasai B , Cai B , Drabold DA . Ab-initio calculation of structural and electrical properties of amorphous TiO2 . MS\ &T-11 Conference of Proceedings. 2011.
  • Stromme M , Ahuja R , Niklasson GA . New probe of the electronic structure of amorphous materials. Phys Rev Lett. 2004;93:206403.
  • Kaur K , Singh CV . Amorphous TiO2 as a photocatalyst for hydrogen production: a DFT study of structural and electronic properties. Energy Procedia. 2012;29:291.
  • Pham HH , Wang LW . Oxygen vacancy and hole conduction in amorphous TiO2 . Phys Chem Chem Phys. 2015;17:541.
  • Griscom DL . Self-trapped holes in amorphous silicon dioxide. Phys Rev B. 1989 Aug;40:4224. DOI:10.1103/PhysRevB.40.4224
  • Itoh N , Shimizu-Iwayama T , Fujita T . Excitons in crystalline and amorphous SiO2 : formation, relaxation and conversion to frenkel pairs. J Non-Cryst Solids. 1994;179:194. Available from: http://www.sciencedirect.com/science/article/pii/0022309394906971
  • Hayes W , Jenkin TJL . Charge-trapping properties of germanium in crystalline quartz. J Phys C: Solid State Phys. 1986;19(31):6211. Available from: http://stacks.iop.org/0022-3719/19/i=31/a=015
  • Buddee S , Wongnawa S , Sirimahachai U , et al . Recyclable UV and visible light photocatalytically active amorphous TiO2 doped with M (III) ions (M = CR and Fe). Mater Chem Phys. 2011;126:167.
  • Prasai B , Cai B , Underwood MK , et al . Properties of amorphous and crystalline titanium dioxide from first principles. J Mater Sci. 2012;47:7515.
  • Zhang Z , Maggard PA . Investigation of photocatalytically-active hydrated forms of amorphous titania TiO2.nH2O. J Photochem Photobiol A: Chem. 2007;186:8.
  • Li J , Liu S , He Y , et al . Adsorption and degradation of the cationic dyes over Co doped amorphous mesoporous titania-silica catalyst under UV and visible light irradiation. Micropor Mesopor Mater. 2008;115:416.
  • Kanna M , Wongnawa S . Mixed amorphous and nanocrystalline TiO2 powders prepared by sol-gel method: characterization and photocatalytic study. Mater Chem Phys. 2008;110:166.
  • Ghuman KK , Singh CV . Effect of doping on electronic structure and photocatalytic behavior of amorphous TiO2 . J Phys: Condens Matter. 2013;25:475501.
  • Chen X , Liu L , Yu PY , et al . Increasing solar absorption for photocatalysis with black hydrogenated titanium dioxide nanocrystals. Science. 2011;331:746.
  • Ghuman KK , Singh CV . Self-trapped charge carriers in defected amorphous TiO2 . J Phys Chem C. 2016;120(49):27910. DOI:10.1021/acs.jpcc.6b07326
  • Kaur K , Prakash S , Goyal N . Strained structure of differently prepared amorphous TiO2 nanoparticle: molecular dynamics study. J Mater Res. 2011;26:2604.
  • Hung WC , Fu SH , Tseng JJ , et al . Study on photocatalytic degradation of gaseous dichloromethane using pure and iron ion-doped TiO2 prepared by the sol-gel method. Chemosphere. 2007;66:2142.
  • George S , Pokhrel S , Ji Z , et al . Role of fe doping in tuning the band gap of TiO2 for the photo-oxidation-induced cytotoxicity paradigm. J Am Chem Soc. 2011;133(29):11270. DOI:10.1021/ja202836s
  • Perdew J , Burke K , Ernzerhof M . Generalized gradient approximation made simple. Phys Rev Lett. 1996;77:3865.
  • Vanderbilt D . Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B. 1990;41(11):7892.
  • Giannozzi P , Baroni S , Bonini N , et al . Quantum espresso: a modular and open-source software project for quantum simulations of materials. J Phys: Condens Matter. 2009;21:395502.
  • Deskins NA , Dupuis M . Electron transport via polaron hopping in bulk TiO2: a density functional theory characterization. Phys Rev B. 2007;75:195212.
  • Ghuman KK , Singh CV . A DFT + U study of (Rh, Nb)-codoped rutile TiO(2) . J Phys: Condens Matter. 2013;25:085501.
  • Morgan BJ , Watson GW . A DFT+U description of oxygen vacancies at the TiO2 rutile (1 1 0) surface. Surf Sci. 2007;601:5034.
  • Chen QL , Li B , Zheng G , et al . First-principles calculations on electronic structures of fe-vacancy-codoped TiO2 anatase (101) surface. Physica B. 2011;406:3841.
  • Norton DP . Synthesis and properties of epitaxial electronic oxide thin-film materials. Mater Sci Eng R Rep. 2004;43(5–6):139–247.
  • Mills G , Jonsson H , Schenter GK . Reversible work transition state theory: application to dissociative adsorption of hydrogen. Surf Sci. 1995;324:305.
  • Jonsson H , Mills G , Jacobsen KW . In: Berne BJ , Ciccotti G , Coker DF , editors. Classical and quantum dynamics in condensed phase simulations. Singapore: World Scientific; 1998.
  • Henkelman G , Jonsson HG . Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys. 2000;113:9978.
  • Miao M , Liu Y , Wang Q , et al . Activation of water on the TiO2 (110) surface: the case of ti adatoms. J Chem Phys. 2012;136:064703.
  • Allegretti F , O’Brien S , Polcik M , et al . Adsorption bond length for H2O on TiO2: a key parameter for theoretical understanding. Phys Rev Lett. 2005 Nov;95:226104. DOI:10.1103/PhysRevLett.95.226104
  • Ji Y , Wang B , Luo Y . GGA+U study on the mechanism of photodecomposition of water adsorbed on rutile TiO2 (110) surface: free vs. trapped hole. J Phys Chem C. 2014;118(2):1027. DOI:10.1021/jp409605y