Fig. 6 | Nature Communications

Fig. 6

From: Single rhodium atoms anchored in micropores for efficient transformation of methane under mild conditions

Fig. 6The alternative text for this image may have been generated using AI.

Computational studies of reaction pathway. Minimum-energy paths and reaction schematic for formation of acetic acid from CH4, CO, and O2 on Rh1O5/ZSM-5. The formation of acetic acid is illustrated in a catalytic cycle starting with the singly dispersed Rh1O5 site. The balanced reaction cycle consumes one O2, two CH4, and two CO to make two CH3COOH molecules (2CH4+2CO+O2=2CH3COOH). a The optimized catalytic sites, Rh1O5 anchored on Brønsted site in microspore of ZSM-5. b Energy profile for pathway of transforming CH4, CO, and O2 to CH3COOH. c Intermediates and transition states for a complete catalytic cycle, starting with Rh1O5 (c1). Transition states are highlighted with the double dagger symbols

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