陈柳清同学在 Applied Surface Science 期刊发表论文

由陈柳清同学参与完成的题目为“High throughput screening of noble Metal-Free High-Entropy alloys catalysts for selective catalytic oxidation of NH3”的论文被期刊Applied Surface Science接收。

在本文中，陈柳清基于第一性原理的高通量计算，结合经验参数和催化活性火山规律，从20种非贵金属元素组成的10^4材料空间中，筛选出了20种具有巨大潜力的CuZn基非贵金属高熵合金。通过进一步的氮和氧结合能的计算，CuZuNiMoCo高熵合金以最有潜力应用于NH3-SCO过程而被筛选出来。最后，通过计算其构型在NH3-SCO过程的能量信息以及微反应动力学的结果表明，CuZnNiMoCo高熵合金具有与Pt催化剂相当的活性和更佳的选择性。总而言之，我们的工作为发展新型高效催化剂提供了可靠的理论框架。

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该文章基本信息如下：

  • 标题：High throughput screening of noble Metal-Free High-Entropy alloys catalysts for selective catalytic oxidation of NH3

  • 作者：Liuqing Chen, Jiaqiang Yang, Zhipeng Zhang, Feifeng Wu, Yonggang Yao, Aimin Zhang, Xianbao Duan*, Bin Shan*

  • 摘要：The high price and scarcity of Pt require the development of alternative low-cost catalysts for selective catalytic oxidation of ammonia (NH3-SCO). This work uses first-principles-based high-throughput calculations to evaluate noble metal-free high-entropy alloys (NMF-HEAs) as potential NH3-SCO candidate catalysts to replace Pt. Firstly, by employing empirical rules to determine the formation probability of single-phase solid solution, 350 NMF-HEAs are found to be single-phase solid solution among the vast configuration space (about 104) consisting of 20 non-noble metals. Among these, NMF-HEAs containing Cu and Zn elements are identified as promising catalysts based on the reactivity and selectivity rules of the NH3-SCO process. Further analysis of elemental composition and distribution on configurations with N-atom adsorption energies reveals that the co-existence of Cu and Zn elements and the symmetric distribution of surface atoms is conducive to tuning N-binding ability in the optimal region. Finally, full reaction paths of NH3-SCO processes on the optimal CuZnNiMoCo HEA are calculated and confirm their activity comparable to that of Pt catalysts and better selectivity. This study gains insight into the effects of the composition and surface configuration of HEAs on the NH3-SCO process and provides a theoretical framework for designing and optimizing efficient catalysts of the NH3-SCO process.

  • 期刊：Applied Surface Science

  • 链接：https://www.sciencedirect.com/science/article/pii/S0169433223010322

Applied Surface Science 是材料领域有广泛影响力的期刊，在中科院分区中属于材料科学大类1区期刊。