DOI: 10.1039/d6ta07166j ISSN: 2050-7488

Exploring the reductive carburization mechanisms of MoO 3 – the synergistic role of H 2 and CH 4

Pengfei Li, Fan Wang, Kuo Liu, Jianguo Wang, Haijun Jiao
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DFT and AIMD simulations reveal a three-step reductive carburization mechanism of MoO 3 under H 2 /CH 4 at 973 K, involving reduction to MoO 2 , with CH 4 /H 2 synergistically promoting O v formation for complete CH 4 dissociation.

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