碳奈米管負載Fe-Cu雙金屬團簇選擇性還原二氧化碳的計算探索

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Title:	碳奈米管負載Fe-Cu雙金屬團簇選擇性還原二氧化碳的計算探索 A computational exploration on the selectivity of carbon dioxide reduction on Fe-Cu bimetallic clusters supported on carbon nanotube
Authors:	杜承諭 Tu, Cheng-Yu
Contributors:	化學工程與材料工程學系
Keywords:	碳奈米管 carbon nanotube
Date:	2024
Issue Date:	2024-11-15 15:02:22 (UTC+8)
Abstract:	眾所周知，銅基材料在二氧化碳電還原領域具有巨大潛力，並發現奈米或合金化銅基材料可以進一步提高還原產物的選擇性。最近，人們利用Cu13 金屬簇的獨特微觀結構以及與一般金屬不同的催化性能來研究其對含氧烴的選擇性效應。 CO2 轉化為烯烴。因此，在本工作中，我們透過理論計算探討了Fe7Cu6雙金屬奈米簇對二氧化碳還原產物的選擇性，並進一步沿著二氧化碳還原反應途徑尋找可能的電化學中間體。目標是找到 CO2RR 中單碳 (C1) 和多碳 (C2+) 產物之間的反應機制。此外，我們進一步將Fe-Cu金屬奈米簇負載在碳奈米管（CNT）上，試圖利用其多孔結構、穩定性和高電導率的優勢來尋找對C2+/C1選擇性的影響，這有幫助於開發高選擇性的CO2RR催化劑。 It is known that copper-based materials have great potential in the field of carbon dioxide electroreduction, and it is found that nano-or alloying copper-based materials can further improve the selectivity of reduction products. Recently, the unique microstructure of Cu13 metal clusters with distinct catalytic properties from general metals has been used to study the selectivity effect on oxygenated hydrocarbons.1 The strong synergistic promotion of Fe-Cu bimetallic catalysts has been used to convert CO2 to olefins via selective reduction compared with single metals. Therefore, in this work, we explored the selectivity of Fe7Cu6 bimetallic nanoclusters for carbon dioxide reduction products through theoretical calculation and further looked for possible electrochemical intermediates along the reaction pathways of carbon dioxide reduction. The goal is to find the reaction mechanism between single-carbon (C1) and multi-carbon (C2+) products in CO2RR. In addition, we further loaded Fe-Cu metal nanoclusters on carbon nanotubes (CNT) to attempt to find the impact of C2+/C1 selectivity by using the advantages of its porous structure, stability and high conductivity, which help develop highly selective CO2RR catalysts.
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