Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

The oxidation of methane to a high-value-added chemical, methanol, is a major challenge in catalysis, requiring high energy input to overcome the CH 3 -H bond activation energy barrier. Based on density functional theory (DFT) calculations, methane oxidation to methanol is catalyzed by hetero-diatom...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-10, Vol.24 (39), p.24264-2427
Hauptverfasser:	Yang, Chunhua, Liu, Cailong, Wang, Yuxiu, Zhang, He-Na, He, Qi-Wen, Tang, Dai-Song, Wang, Xiao-Chun
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Catalysts Catalytic converters Coordination Density functional theory Direct conversion Electronic properties Endothermic reactions Exothermic reactions Hydrogen bonds Methane Methanol Oxidation Selectivity Valence band
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