中国科学技术大学李微雪团队报道了超稳定金属纳米催化剂设计中的金属-载体相互作用的Sabatier原理。相关研究成果发表在2021年11月4日出版的《科学》。

负载型纳米催化剂的稳定性是应对环境和能源挑战的关键，需要基础理论来缓解试错实验和加速实验室到工厂的转换。

该文中，研究人员报告了金属-载体相互作用的Sabatier原理，该原理基于323个金属-载体对的动力学模拟，使用1252个能量学数据的标度关系，用于稳定金属纳米催化剂以止烧结。相互作用太强会触发Ostwald粗化，而相互作用太弱会刺激粒子迁移和聚结。载体的高通量筛选使纳米催化剂的烧结阻力在均匀载体上达到Tammann温度，在异质载体上远远超过Tammann温度。

该理论得通过第一性原理神经网络分子动力学模拟和实验得到了验证，为设计超稳定纳米催化剂奠定了基础。

附：英文原文

Title: Sabatier principle of metal-support interaction for design of ultrastable metal nanocatalysts

Author: Sulei Hu, Wei-Xue Li

Issue&Volume: 2021-11-04

Abstract: The stability of supported nanocatalysts is crucial to meet environmental and energy challenges and necessitates fundamental theory to relieve trial-and-error experimentation and accelerate lab-to-fab translation. Here, we report a Sabatier principle of metal-support interaction for stabilizing metal nanocatalysts against sintering based on the kinetic simulations of 323 metal-support pairs using scaling relations from 1252 energetics data. Too strong of an interaction is shown to trigger Ostwald ripening, whereas too weak of an interaction stimulates particle migration and coalescence. High-throughput screening of supports enables the sintering resistance of nanocatalysts reaching the Tammann temperature on homogeneous supports and far beyond it on heteroenergetic supports. This theory substantiated by the first-principles neural network molecular dynamics simulations and experiments paves the way for design of ultrastable nanocatalysts.

DOI: abi9828

Source: https://www.science.org/doi/10.1126/science.abi9828