The water-gas shift reaction is one of the most important reactions in industrial hydrogen production and plays a key role Fischer-Tropsch-type synthesis, which widely believed to generate hydrocarbons deep carbon cycle but little known at extreme pressure-temperature conditions found Earth's upper mantle. Here, we performed extensive ab initio molecular dynamics simulations free energy calcula...

Our recent studies of CO preferential oxidation (PrOx) identified systemic differences between the characteristic curves of CO conversion for a microchannel reactor with thin-film wall catalyst and conventional packed-bed lab reactors (m-PBR’s). Strong evidence has suggested that the reverse water-gas-shift (r-WGS) side reaction activated by temperature gradients in m-PBR’s is the source of the...