Fig. 6
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
