TY - JOUR
T1 - Arrangement of acid sites on the surfaces of anatase titanium dioxide nanoparticles according to cluster models
AU - Vorontsov, A. V.
AU - Tsydenov, D. E.
N1 - Funding Information:
This work was supported in part by projects of the base budgetary funding of science (program V.45.3.2), Presidium of the Russian Academy of Sciences (grant no. 24.49), and Russian Foundation for Basic Research (grant no. 13 08 01286).
PY - 2014/7
Y1 - 2014/7
N2 - Computer-implemented cluster models have been devised for ∼2-nm anatase nanoparticles with exposed (001) and (100) faces. The Lewis acid sites occurring in these faces have been characterized by calculating the enthalpy of CO adsorption. In the Ti114O228 and Ti187O 376H4 clusters, the corner oxygen atoms compensating the electric charge are bound to titanium atoms by double bonds with a length of approximately 1.7 Å, which is in agreement with experimental data. The average enthalpy of CO adsorption on the (001) and (100) faces at a zero coverage is -87.62 and -135.31 kJ/mol, respectively. The deviation from the average value is 20.2 and 8.8%, respectively. The average enthalpy of CO adsorption for the Ti114O228 cluster is -129.40 kJ/mol, and that for the Ti187O376H4 cluster is -119.79 kJ/mol.
AB - Computer-implemented cluster models have been devised for ∼2-nm anatase nanoparticles with exposed (001) and (100) faces. The Lewis acid sites occurring in these faces have been characterized by calculating the enthalpy of CO adsorption. In the Ti114O228 and Ti187O 376H4 clusters, the corner oxygen atoms compensating the electric charge are bound to titanium atoms by double bonds with a length of approximately 1.7 Å, which is in agreement with experimental data. The average enthalpy of CO adsorption on the (001) and (100) faces at a zero coverage is -87.62 and -135.31 kJ/mol, respectively. The deviation from the average value is 20.2 and 8.8%, respectively. The average enthalpy of CO adsorption for the Ti114O228 cluster is -129.40 kJ/mol, and that for the Ti187O376H4 cluster is -119.79 kJ/mol.
UR - http://www.scopus.com/inward/record.url?scp=84940218941&partnerID=8YFLogxK
U2 - 10.1134/S0023158414040156
DO - 10.1134/S0023158414040156
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AN - SCOPUS:84940218941
SN - 0023-1584
VL - 55
SP - 409
EP - 415
JO - Kinetics and Catalysis
JF - Kinetics and Catalysis
IS - 4
ER -