First principles calculations of the adsorption properties of CO and NO on the defective TiO2(110) surface
First principles calculations of the adsorption properties of CO and NO on the defective TiO2(110) surface
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DOI：
10.1021/jp0143140
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发表时间：
2002-05
影响因子：
3.3
通讯作者：
‡. A. Dan C. Sorescu;J. Yates
中科院分区：
文献类型：
--
作者：
‡. A. Dan C. Sorescu;J. Yates
用基于自旋极化密度泛函理论(DFT)和广义梯度近似(GGA)的第一性原理计算方法研究了CO和NO分子的吸附.
First-principles calculations based on spin-polarized density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of CO and NO molecules ...