First-principles study of codoping TiO2 systems capable of improving the specific surface area and the dissociation of H2O to generate H2 and O2

GABRIELA F. CABEZA; CECILIA I. N. MORGADE

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2017 vol. 127 p. 204 - 210

0927-0256

In this study, theoretical results of structural, electronic and magnetic properties ofcodoped anatase TiO2 using metals (Pt, V) and nonmetals (C, N) toobtain insight into the codoping effect are reported. Results of monodopedsystems with N, C, V and Pt are also reported. The way different pairs of metal-nonmetal dopants affect the positionsof the edge of the valence and conduction bands, and consequently their redoxpotential in the search for the best candidate for water splitting into H2and O2 has also been studied. In this sense, density functional calculationsshow that the particular case of Pt-C@Ti codoped TiO2 would be themost efficient for the mentioned reaction. In addition, itis pointed out that the formation of particular structures observed is due tothe interaction metal-nonmetal (M-NM) rather than the particular nature of the foreignatoms. The analysis also shows that the systems presenting the highest interplanar spacing in the crystalstructure are V-C@O and Pt-C@O, unlikePt-N@O that has not shown significant modifications. This couldtranslate into an enhancement in the specific surface area, particularlyobserved in the case of V-C@O.