Advances on Understanding Coke Gasification Process with CO2: A Report from Density Functional Theory

CO2 gasification process on different active edges of a particular coke model surface has been explored computationally. It is observed that the adsorption through carbon and oxygen end of CO2 (CO‐mode) through formation of four‐ and five‐membered ring on the active sites is the favoured one. Our ca...

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Veröffentlicht in:	ChemistrySelect (Weinheim) 2022-09, Vol.7 (36), p.n/a
Hauptverfasser:	Debnath, Tanay, Sen, Kaushik, Suresh, A., Dash, Pratik Swarup, Das, Abhijit K
Format:	Artikel
Sprache:	eng
Schlagworte:	ARMCHAIR CO2-Gasification Coke Density Functional Theory Calculations ZIGZAG
Online-Zugang:	Volltext
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