Abstract
We present a study of the optical, electronic, and structural properties of TiO2 anatase-structured nanoparticles upon adsorption of SO4 groups, which are always present on the surface of the particles during the sulfate manufacturing method. Structural and electronic properties were studied using the density functional theory method (DFT), and optical properties were obtained by time-dependent DFT. It was found that SO4 groups alter both the geometric and electronic structure of TiO2 nanoparticles and change the photoabsorption characteristics. In particular, we find that η2-O2 type O-O moieties are formed due to the adsorption of 3 and 4SO4 groups.
Highlights
TiO2 is a popular semiconductor used in a huge number of applications, to name a few: photocatalysis and photocatalytic splitting of water,[1,2,3] pollutant removal,[4,5] pigments.[6]
The properties of small titanium dioxide particles are different from the bulk, and they are determined by their structure and size,[16,17] which depend on the environment and the manufacturing method.[18]
Our study can shed light on the effect of the surrounding media on the particles’ properties, and the results can be used in the computational modeling of TiO2 nanoparticles even though many other adsorbates besides SO4 can be present on the surface of the nanoparticles simultaneously, and in real life applications particles are at a temperature higher than 0 K
Summary
TiO2 is a popular semiconductor used in a huge number of applications, to name a few: photocatalysis and photocatalytic splitting of water,[1,2,3] pollutant removal,[4,5] pigments.[6]. DFT has proven to be a very efficient and accurate method given that the exchange–correlation functional is chosen wisely This theoretical approach yields reproducible results, as was shown recently for single-element solids using the PBE functional.[31] Our study can shed light on the effect of the surrounding media on the particles’ properties, and the results can be used in the computational modeling of TiO2 nanoparticles even though many other adsorbates besides SO4 can be present on the surface of the nanoparticles simultaneously, and in real life applications particles are at a temperature higher than 0 K. Isolated SO4 and Ti16O32 clusters, respectively; Ecluster+NÂSO4 is the total energy of the cluster with adsorbed sulfate groups after geometry optimization
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