Activation of water on the TiO2 (110) surface: the case of Ti adatoms

The Journal of Chemical Physics
Meng MiaoMarco Buongiorno Nardelli

Abstract

Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO(2). Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, we show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H(+) and OH(-) ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO(2) surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.

References

Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Apr 15, 2004·Journal of the American Chemical Society·Vaidyanathan SubramanianPrashant V Kamat
Oct 4, 2005·Physical Review Letters·M K KostovM Buongiorno Nardelli
Dec 31, 2005·Physical Review Letters·F AllegrettiD P Woodruff
Apr 12, 2006·Physical Review Letters·S WendtB Hammer
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Sep 8, 2010·The Journal of Chemical Physics·Yingchun LiuMarco Buongiorno Nardelli
Oct 19, 2010·The Journal of Chemical Physics·Jess Stausholm-MøllerBjørk Hammer

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Citations

Feb 13, 2014·Physical Chemistry Chemical Physics : PCCP·Meng MiaoYingchun Liu
Sep 4, 2015·Chemical Society Reviews·Qing GuoXueming Yang
Feb 8, 2018·Science and Technology of Advanced Materials·Kulbir Kaur Ghuman
Aug 29, 2018·The Journal of Physical Chemistry Letters·Bo WenLi-Min Liu

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