人工智能驱动的NH3的覆盖范围依赖的动力学合成Fe(110) 的合成
Jiaqi Xiong1, Zheng Lu1, Zihao Yao1
1State Key Laboratory of Green Chemical Synthesis and Conversion, Zhejiang Key Laboratory of Surface and Interface Science and Engineering for Catalysts, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, China.
Langmuir : the ACS journal of surfaces and colloids
|January 6, 2026
概括
这项研究使用AI和DFT量化了氨基合成中的吸附剂相互作用. 它揭示了表面覆盖率和温度控制反应率如何用于更好的催化剂设计.
科学领域:
- 不同质的催化剂.
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
背景情况:
- 酸盐-酸盐相互作用将质量转移和动力学联系起来,但尚未得到充分研究.
- 这些相互作用的动态表征对于理解催化机制至关重要.
研究的目的:
- 通过整合DFT,AI和动力建模,建立对Fe{110) 氨合成的定量框架.
- 调查吸附剂-吸附剂相互作用和表面覆盖在催化性能中的动态作用.
主要方法:
- 密度函数理论 (DFT) 用于电子结构计算.
- 使用NequIP进行人工智能 (AI) 驱动的结构选,以识别低能吸附配置.
- 覆盖范围依赖的动态建模,以预测反应速率并确定速率决定的步骤.
主要成果:
- 人工智能选实现了高精度的能量预测 (MAE = 0.028 eV).
- 一个取决于覆盖范围的模型预测了在673.15 K和300 mbar时的转换频率 (TOF) 为4.4 × 10−7 s−1.
- 由于排斥性相互作用,发现原子主导了表面 (69.4%),并根据温度确定了速度决定的步骤.
结论:
- 覆盖面和温度在氨合成中关键调节速度决定性步骤.
- 这项工作为连接宏观条件与微观表面动态的催化剂设计提供了一个范式,特别是用于低压氨合成.
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