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在Pd纳米粒子上的CO吸附:通过DFT计算分配实验C-O振动频率

Ilya V Yudanov^1,2, Svetlana S Laletina^2,3, Konstantin M Neyman^4,5

¹Institute of Solid State Chemistry and Mechanochemistry (ISSCMC) of the Siberian Branch of the Russian Academy of Sciences (SB RAS), 630128 Novosibirsk, Russia.

The journal of physical chemistry. C, Nanomaterials and interfaces

|February 25, 2026

概括

一种新的依赖频率的缩放方法改善了在 (Pd) 催化剂上吸附一氧化碳 (CO) 的密度函数计算. 这种方法可以准确地描述Pd纳米粒子的大小和表面特性.

科学领域:

表面科学是一门学科.
计算化学计算化学
材料科学材料科学材料科学

背景情况:

一氧化碳 (CO) 在金属催化剂上的吸附对于通过振动频率来表征纳米材料表面特性至关重要.
密度函数理论 (DFT) 的计算补充实验数据,但通常缺乏对CO吸附频率的定量准确性.
一般化梯度函数的近似限制了DFT计算的振动频率的精度.

研究的目的:

在纳米结构 (Pd) 催化剂上进行CO吸附的DFT计算的频率依赖缩放方法的开发.
为了实现计算和实验C-O振动频率之间的定量协议.
为了研究Pd纳米颗粒的边缘部位上CO的覆盖范围依赖的吸附.

主要方法:

提出了一种新的频率依赖缩放方法,用于密度函数理论 (DFT) 对C-O振动频率的计算.
雇佣DFT研究桥梁CO吸附在Pd纳米颗粒的边缘部位在不同的覆盖下.
分析了CO-CO相互作用及其对C-O伸展频率的影响.

主要成果:

频率依赖的缩放方法使得Pd催化剂的计算和实验C-O频率之间的定量一致成为可能.
计算揭示了在Pd纳米颗粒上完全占用桥边站点的CO的能量可行性.
CO-CO 相互作用显著增加了 C-O 拉伸频率,在和时达到 1990 cm−1,这与 Pd 粒子 >= 3 nm 的实验观测相一致.

结论:

开发的频率缩放方法提高了DFT在Pd纳米材料上表征CO吸附的准确性.
这种方法可以根据实验CO吸附频率可靠地估计Pd纳米粒子大小 (>=3nm).
这项研究提供了关于CO吸附行为和特定催化位点的相互作用的见解.

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