費-托合成（FTS）被認為是能夠有效生產長鏈烴的關鍵催化反應。迄今為止，由於其化學活性和經濟優勢，鐵和鐵基體系通常應用於FTS的催化體系。即使鐵和鐵基催化劑對FTS表現出相當不錯的催化活性，但鐵基催化劑的低選擇性也阻礙了它們在工業應用中的發展。為了實現FTS的實際應用，通過結合互補元素來提高選擇性已經引起了廣泛的關注和研究興趣。先前的研究通過實驗表明，銠金屬可以促進C–C偶聯，這表示合成氣可以直接轉化為乙醇和C2 +含氧化合物。此外，當Cu / Fe催化劑的莫耳比為0.06時，負載有銅的鐵基催化劑也趨於具有更好的催化性能。因此，我們有興趣在理論上弄清楚鐵基雙金屬體系的組成和穩定性，並進一步揭示雙金屬體系中互補元素的變化相對量對FTS催化活性和選擇性的影響。此外，我們將進一步研究雙金屬系統與支撐材料之間的相互作用如何影響複合材料對FTS的活性和選擇性。我們也將結合微動力學建模和量子力學來找到具有高選擇性的穩定FTS催化劑。最後，我們還會提供支撐物與被吸附物之間的詳細電子分析，以協助將來開發高選擇性催化劑。
Fischer-Tropsch synthesis (FTS) has been regarded as a crucial catalytic reaction that is able to effectively production of long-chain hydrocarbons. Until now, iron and iron -based systems are generally employed as the catalytic system for FTS due to their chemical activity and economic advantages. Even if iron and iron -based exhibits outstanding catalytic activity for FTS, low selectivity of the iron-based catalysts hinders their development in industrial applications. In order to realize the practical utilization of FTS, improving the selectivity by combining complementary elements has raised considerable attention and research interests. Previous studies showed experimentally that the rhodium is known to promote C–C coupling, which should allow the direct conversion of syngas to ethanol and C2+ oxygenates. Furthermore, the iron-based catalyst with copper loaded also tends to have a better catalytic performance when the mole ratio of Cu/Fe catalyst is 0.06. Thus, we are interested in theoretically figuring out compositions and stability of iron-based bimetallic systems and further revealing the influence of varying relative amounts of complementary elements in bimetallic systems on the catalytic activity and selectivity of FTS. Furthermore, we will further investigate how interactions between the bimetallic systems and supported materials affect the activity and selectivity of composite material for the FTS. And we will combine Microkinetic modeling and quantum mechanics to find stable FTS catalysts with high selectivity. Finally, we will also provide detailed electronic analysis between the supported and iron-based bimetallic to assist in the development of high selectivity catalysts in the future.
