在单原子合金Au1/Ag(111) 表面的H2解离中,具有完整的反应动态的位置选择性反应调制:六维量子洞察力
Kaixin Meng1,2, Haiming Huang1, Tianhui Liu2
1Solid State Physics and Material Research Laboratory, School of Physics and Materials Science, Guangzhou University, Guangzhou 510006, China.
The Journal of chemical physics
|July 2, 2025
概括
单原子合金 (SAA) 在Ag{11}表面上修改H2解离动力学. 在降低屏障的同时,au兴奋剂选择性地改变了反应性,在更高的能量下由于特定位置的影响而抑制了它.
科学领域:
- 表面科学是一门科学.
- 化学动力学 化学动力学
- 材料科学是一种材料科学.
背景情况:
- 单原子合金 (SAA) 提供可调节的催化性能.
- 了解金属表面的H2解离对于催化是至关重要的.
研究的目的:
- 在Au1/Ag上调查H2离散动态{111}SAAs.
- 阐明Au dopants在修改反应通路中的作用.
主要方法:
- 全维的量子动态计算.
- 神经网络衍生的潜在能量表面 (PES).
- 密度函数理论 (DFT) 用于屏障计算.
主要成果:
- 与原始Ag111 (1.22 eV) 相比,SAA上降低了解离屏障 (1.08 eV).与原始Ag111 (1.22 eV) 相比.
- 只有在低动能 (<1.33 eV) 时,解离概率的增强.
- 通过Au dopant进行局部特异性反应性调制.
结论:
- SAA的修改会影响H2解离的动态.
- 当地电子结构的变化会影响全球反应路径.
- 在很大程度上保留了基本的动态特征.
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