在Cu/Ni(111) 双金属合金表面上水解离的量子动力学:一个九维模型
Tianhui Liu1,2, Bina Fu2,3,4, Dong H Zhang2,3,4
1School of Sciences, Great Bay University, Dongguan 523000, China.
The Journal of chemical physics
|March 16, 2026
概括
在Cu/Ni(111) 表面上,水分离化学吸收受到压力应变的阻碍,降低了反应概率. 振动刺激,特别是不对称的拉伸,显著增强水分离比转化能量更多.
科学领域:
- 表面科学是一门科学.
- 物理化学 物理化学
- 计算材料科学 计算材料科学
背景情况:
- 水的分离化学吸收对于理解表面反应至关重要.
- 与纯金属相比,双金属表面提供可调节的反应性.
研究的目的:
- 在Cu/Ni(111) 双金属合金上研究水分离化学吸收.
- 确定压力应变和地下Ni对反应动态的影响.
主要方法:
- 开发了一个神经网络潜在能量表面 (PES).
- 进行了七维 (7D) 量子波包计算.
- 采用位点平均计算来估算九维 (9D) 分离概率.
主要成果:
- 对Cu/Ni的压缩应变 (111) 增加了屏障高度 (1.20 eV) 与纯 Cu (111) (1.08 eV) 相比,减少了解离.
- 地表Ni促进一个特定的网站反应顺序:hcp>fcc>桥>顶部.
- 振动刺激 (对称,不对称的拉伸,曲) 在促进分离方面比翻译更有效.
结论:
- 压缩应变和地下Ni显著改变Cu/Ni上的水解离路径.
- 模式特异性,不对称拉伸是最有效的,是这种反应的一个关键特征.
- 这些发现与先前对纯111和111表面的研究一致.
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