科研之友
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摘要
Computer-implemented cluster models have been devised for similar to 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 Ti187O376H4 clusters, the corner oxygen atoms compensating the electric charge are bound to titanium atoms by double bonds with a length of approximately 1.7 , 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.
- 出版日期2014-7
