Nature of the excited states of the rutile TiO2() surface with adsorbed water

2002 ◽  
Vol 498 (1-2) ◽  
pp. L103-L108 ◽  
Author(s):  
Vladimir Shapovalov ◽  
Eugene V. Stefanovich ◽  
Thanh N. Truong
Keyword(s):  
Excited States ◽  
Adsorbed Water ◽  
Tio2 Surface ◽  
Rutile Tio2

In situ loading of CuS nanoflowers on rutile TiO2 surface and their improved photocatalytic performance

2016 ◽  
Vol 370 ◽  
pp. 312-319 ◽  
Author(s):  
Y.Y. Lu ◽  
Y.Y. Zhang ◽  
J. Zhang ◽  
Y. Shi ◽  
Z. Li ◽  
...  
Keyword(s):  
Photocatalytic Performance ◽  
Tio2 Surface ◽  
Rutile Tio2

Evolution of zirconia coating layer on rutile TiO2 surface and the pigmentary property

2010 ◽  
Vol 71 (10) ◽  
pp. 1458-1466 ◽  
Author(s):  
Yunsheng Zhang ◽  
Hengbo Yin ◽  
Aili Wang ◽  
Chun Liu ◽  
Longbao Yu ◽  
...  
Keyword(s):  
Coating Layer ◽  
Tio2 Surface ◽  
Zirconia Coating ◽  
Rutile Tio2

Dye Excited States Oriented Relative to TiO2 Surface Electric Fields

2018 ◽  
Vol 122 (25) ◽  
pp. 13863-13871 ◽  
Author(s):  
Cassandra L. Ward ◽  
Brian N. DiMarco ◽  
Ryan M. O’Donnell ◽  
Gerald J. Meyer
Keyword(s):  
Excited States ◽  
Electric Fields ◽  
Tio2 Surface

scholarly journals Understanding the Role of Rutile TiO2 Surface Orientation on Molecular Hydrogen Activation

Nanomaterials ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 1199 ◽  
Author(s):  
Baohuan Wei ◽  
Frederik Tielens ◽  
Monica Calatayud
Keyword(s):  
Density Functional ◽  
Hydrogen Transfer ◽  
Vibrational Analysis ◽  
Tio2 Surface ◽  
Activation Barriers ◽  
Rutile Tio2 ◽  
Proton Pair ◽  
Heterolytic Dissociation ◽  
The Stability

Titanium oxide (TiO2) has been widely used in many fields, such as photocatalysis, photovoltaics, catalysis, and sensors, where its interaction with molecular H2 with TiO2 surface plays an important role. However, the activation of hydrogen over rutile TiO2 surfaces has not been systematically studied regarding the surface termination dependence. In this work, we use density functional theory (PBE+U) to identify the pathways for two processes: the heterolytic dissociation of H2 as a hydride–proton pair, and the subsequent H transfer from Ti to near O accompanied by reduction of the Ti sites. Four stoichiometric surface orientations were considered: (001), (100), (110), and (101). The lowest activation barriers are found for hydrogen dissociation on (001) and (110), with energies of 0.56 eV and 0.50 eV, respectively. The highest activation barriers are found on (100) and (101), with energies of 1.08 eV and 0.79 eV, respectively. For hydrogen transfer from Ti to near O, the activation barriers are higher (from 1.40 to 1.86 eV). Our results indicate that the dissociation step is kinetically more favorable than the H transfer process, although the latter is thermodynamically more favorable. We discuss the implications in the stability of the hydride–proton pair, and provide structures, electronic structure, vibrational analysis, and temperature effects to characterize the reactivity of the four TiO2 orientations.

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