摘要
采用DFT/B3LYP方法研究了TiO2 ( 110 )的完整和氧缺陷表面的弛豫构型 ,并对O2 在氧缺陷表面的三种可能吸附构型进行了优化 ,计算了它们的吸附能、振动频率和重叠布居 .分析并预测了吸附后可能产生的物种 .本文的计算结果与XPS 。
The relaxation configurations of perfect and defect surface of TiO 2(110)were studied by DFT/B3LYP method. Three structures that O 2 adsorbed on TiO 2(110) defect surface were optimized. Their adsorption energies, overlap populations and vibration frequences were calculated. The species induced after O 2 adsorption were presumed. The results are in good agreement with the experiments.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第5期705-710,共6页
Acta Chimica Sinica
基金
国家自然科学基金 (No .2 0 2 730 1 3)
福州大学科技发展基金 (2 0 0 2 XY 0 5)