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CN在Pt(100)表面吸附的密度泛函研究
  • 期刊名称：物理化学学报
  • 时间：0
  • 作者或编辑：3448
  • 页码：2004, 20, 27
  • 语言：中文
  • 分类：O621.256.2[理学—有机化学;理学—化学] O647.3[理学—物理化学;理学—化学]
  • 作者机构：[1]中国人民武装警察部队福州指挥学校科技教研室，福州350002, [2]福州大学化学化工学院，结构化学国家重点实验室，福州350002
  • 相关基金：国家自然科学基金(20273013);结构化学国家重点实验室基金(020051);福建省重大自然科学基金(2002F010);科技三项基金(K02012)资助项目~~
  • 相关项目：固体表面反应活性态的电子结构理论研究
作者： 胡建明|李俊篯等|
关键词： 密度泛函, CN自由基分子, 铂催化剂, Pt(100)表面, 吸附能, 振动频率, 吸附方式
中文摘要：

采用密度泛函方法，以原子簇Pt14为模拟表面，对CN自由基分子在Pt(100)表面上不同吸附位的吸附情况进行了研究．结果表明，CN分子吸附在Pt(100)面上时，通过原子C垂直吸附在表面顶位是其最佳吸附方式，CN键振动频率明显发生蓝移，与实验事实相吻合；而在桥位及四方穴位吸附时CN键振动频率均发生红移．吸附前后，CN分子的σ、π电子与底物间的电荷转移的差异决定了CN键振动频率的不同变化．

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固体表面反应活性态的电子结构理论研究
期刊论文 39 会议论文 3
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