Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach

The in situ formation and removal of coke is a critical problem in heterogeneous catalysis, but its mechanism is not well understood. This work investigates the mechanism of carbon deposition and hydrogenation on an Fe cluster under high-temperature conditions with the density functional tight-bindi...

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Veröffentlicht in:	The journal of physical chemistry letters 2021-10, Vol.12 (39), p.9413-9421
Hauptverfasser:	Lei, Tingyu, Liu, Xingchen, Pathak, Amar Deep, Shetty, Sharan, Liu, Qingya, Wen, Xiaodong
Format:	Artikel
Sprache:	eng
Schlagworte:	Physical Insights into Chemistry, Catalysis, and Interfaces
Online-Zugang:	Volltext
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