催化作用
法拉第效率
纳米片
密度泛函理论
氨生产
Atom(片上系统)
材料科学
背景(考古学)
氨
产量(工程)
纳米技术
组合化学
化学
化学工程
电化学
物理化学
计算化学
计算机科学
有机化学
电极
工程类
冶金
嵌入式系统
古生物学
生物
作者
Kaiheng Zhao,Jingnan Wang,Yongan Yang,Xi Wang
出处
期刊:Materials
[MDPI AG]
日期:2024-05-09
卷期号:17 (10): 2239-2239
摘要
The electrocatalytic nitrogen reduction reaction (NRR) for synthesizing ammonia holds promise as an alternative to the traditional high-energy-consuming Haber–Bosch method. Rational and accurate catalyst design is needed to overcome the challenge of activating N2 and to suppress the competitive hydrogen evolution reaction (HER). Single-atom catalysts have garnered widespread attention due to their 100% atom utilization efficiency and unique catalytic performance. In this context, we constructed theoretical models of metal single-atom catalysts supported on titanate nanosheets (M-TiNS). Initially, density functional theory (DFT) was employed to screen 12 single-atom catalysts for NRR- and HER-related barriers, leading to the identification of the theoretically optimal NRR catalyst, Ru-TiNS. Subsequently, experimental synthesis of the Ru-TiNS single-atom catalyst was successfully achieved, exhibiting excellent performance in catalyzing NRR, with the highest NH3 yield rate reaching 15.19 μmol mgcat−1 h−1 and a Faradaic efficiency (FE) of 15.3%. The combination of experimental results and theoretical calculations demonstrated the efficient catalytic ability of Ru sites, validating the effectiveness of the constructed theoretical screening process and providing a theoretical foundation for the design of efficient NRR catalysts.
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