铜表面合金与一氧化碳气体平衡的结构
Baran Eren, Daniel Torres1, Osman Karslıoğlu
1Department of Science , BMCC-The City University of New York , New York , New York 10007 , United States.
Journal of the American Chemical Society
|May 9, 2018
概括
我们研究了与一氧化碳 (CO) 相互作用的铜 (CuCo) 表面合金. 多个CO分子与原子结合,改变催化性能,并可能改善CuCo催化剂中的酒精生产选择性.
科学领域:
- 表面科学
- 催化剂
- 材料科学
背景情况:
- 铜 (CuCo) 双金属系统在催化过程中至关重要.
- 了解表面合金结构是优化催化剂性能的关键.
- 一氧化碳 (CO) 与金属表面的相互作用影响了反应路径.
研究的目的:
- 阐明与CO在动态平衡中的CuCo表面合金的结构.
- 在CuCo表面合金上确定CO的吸附配置.
- 将结构发现与催化作用联系起来.
主要方法:
- 扫描道显微镜 (STM) 用于原子级表面成像.
- 密度函数理论 (DFT) 计算用于结构和能量分析.
- 用于化学状态和振动分析的X射线光电子光谱 (XPS) 和红外反射吸收光谱 (IRAS).
主要成果:
- 在低碳覆盖的Cu110表面形成替代铜 (Cu) 的 (Co) 原子集群.
- 每个CO原子吸附多达2.5个CO分子.
- 确定具有结合CO的稳定CuCo集群结构.
- 由于CO吸附而导致的CO核心级结合能和CO振动模式的观察变化.
- 削弱了Co-CO债券和降低了C-O债券分裂的可能性.
结论:
- 多个CO分子在CuCo合金中的Co位点的碳样结合改变了电子性质.
- 这种变化影响了催化活性,可能解释了与纯Co相比,CuCo催化剂的酒精选择性提高.
- 这项研究提供了有关催化物的二金属表面上CO吸附的原子层面见解.
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