Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide

Journal of Physical Chemistry C

Volumn 119, Issue 52, 2015, Pages 29044-29051

  Fischer, Julia M T A ^a   Hankel, Marlies ^a   Searles, Debra J ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; GRAPHENE; OXIDES; TITANIUM; TITANIUM DIOXIDE;

ACTIVATION BARRIERS; ADSORPTION ENERGIES; CARBON SUPPORT; CHARGE DELOCALIZATION; CHARGE DENSITY DIFFERENCE; COMPUTATIONAL STUDIES; TIO;

CARBON DIOXIDE;

EID: 84953315919     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b10692     Document Type: Article

References (30)

1. Studt, F.; Sharafutdinov, I.; Abild-Pedersen, F.; Elkjær, C. F.; Hummelshøj, J. S.; Dahl, S.; Chorkendorff, I.; Nørskov, J. K. Discovery of a Ni-Ga Catalyst for Carbon Dioxide Reduction to Methanol Nat. Chem. 2014, 6, 320-4 10.1038/nchem.1873
2. 2 Pellets Catal. Today 2006, 115, 269-273 10.1016/j.cattod.2006.02.057
3. 2 J. Air Waste Manage. Assoc. 2014, 64, 578-585 10.1080/10962247.2013.875958
4. 2 into Methane and Ethane Adv. Funct. Mater. 2013, 23, 1743-1749 10.1002/adfm.201202349
5. 2 for Improved Solar Fuel Production Nano Lett. 2011, 11, 2865-2870 10.1021/nl2012906
6. Geng, W.; Liu, H.; Yao, X. Enhanced Photocatalytic Properties of Titania-Graphene Nanocomposites: A Density Functional Theory Study Phys. Chem. Chem. Phys. 2013, 15, 6025-33 10.1039/c3cp43720e
7. 2-Reduced Graphene Oxide Composite J. Phys. Chem. C 2011, 115, 6004-6009 10.1021/jp1113575
8. Štengl, V.; Popelková, D.; Vláčil, P. Fundamental Aspects of Surface Engineering of Transition Metal Oxide Photocatalysts J. Phys. Chem. C 2011, 115, 25209-25218 10.1021/jp207515z
9. Liu, G.; Yang, H. G.; Pan, J.; Yang, Y. Q.; Lu, G. Q. M.; Cheng, H.-M. Titanium Dioxide Crystals with Tailored Facets Chem. Rev. 2014, 114, 9559-612 10.1021/cr400621z
10. 2 and Related Titanium Containing Solids Energy Environ. Sci. 2012, 5, 9217 10.1039/c2ee21948d
11. 2(110) Phys. Chem. Chem. Phys. 2006, 8, 4805-4813 10.1039/b609768e
12. 2 (110)Temperature-Programmed Desorption J. Phys. Chem. B 2003, 107, 11700-11704 10.1021/jp030430m
13. Batzill, M. Fundamental Aspects of Surface Engineering of Transition Metal Oxide Photocatalysts Energy Environ. Sci. 2011, 4, 3275 10.1039/c1ee01577j
14. 2 Anatase Surfaces: A Combined DFT and FTIR Study J. Phys. Chem. C 2014, 118, 25016-25026 10.1021/jp507443k
15. Yu, W.; Freas, R. Formation and Fragmentation of Gas-phase Titanium/Oxygen Cluster Positive Ions J. Am. Chem. Soc. 1990, 112, 7126-7133 10.1021/ja00176a007
16. Matsuda, Y.; Bernstein, E. R. On the Titanium Oxide Neutral Cluster Distribution in the Gas Phase: Detection through 118 nm Single-Photon and 193 nm Multiphoton Ionization J. Phys. Chem. A 2005, 109, 314-9 10.1021/jp040670h
17. Albaret, T.; Finocchi, F.; Noguera, C. Density Functional Study of Stoichiometric and O-rich Titanium Oxygen Clusters J. Chem. Phys. 2000, 113, 2238 10.1063/1.482038
18. n with n = 1-9 J. Phys. Chem. B 2006, 110, 8998-9007 10.1021/jp056607p
19. Ayissi, S.; Charpentier, P.; Farhangi, N.; Wood, J.; Palotás, K.; Hofer, W. Interaction of Titanium Oxide Nanostructures with Graphene and Functionalized Graphene Nanoribbons: A DFT Study J. Phys. Chem. C 2013, 117, 25424-25432 10.1021/jp403835m
20. Sun, J.; Zhang, H.; Guo, L.-H.; Zhao, L. Two-dimensional Interface Engineering of a Titania-Graphene Nanosheet Composite for Improved Photocatalytic Activity ACS Appl. Mater. Interfaces 2013, 5, 13035-41 10.1021/am403937y
21. 2 Nanocrystals Grown on Graphene as Advanced Photocatalytic Hybrid Materials Nano Res. 2010, 3, 701-705 10.1007/s12274-010-0033-5
22. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
23. Hammer, B.; Hansen, L.; Nørskov, J. Improved Adsorption Energetics within Density-Functional Theory using Revised Perdew-Burke-Ernzerhof Functionals Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 7413-7421 10.1103/PhysRevB.59.7413
24. Grimme, S. Semiempirical GGA-type Density Functional constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
25. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
26. Henkelman, G.; Uberuaga, B. P.; Jonnson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9901-9904 10.1063/1.1329672
27. 2-Based Catalysts: Fact or Fiction? J. Am. Chem. Soc. 2010, 132, 8398-8406 10.1021/ja101318k
28. Cheng, Z.; Sherman, B. J.; Lo, C. S. Carbon dioxide activation and dissociation on ceria (110): A density functional theory study J. Chem. Phys. 2013, 138, 014702 10.1063/1.4773248
29. Ferretto, L.; Glisenti, A. Surface Acidity and Basicity of a Rutile Powder Chem. Mater. 2003, 15, 1181-1188 10.1021/cm021269f
30. 80 Fullerene J. Phys. Chem. C 2014, 118, 2170-2177 10.1021/jp407940z