Zi-Xu Yang

Working-state descriptors for theory-guided CO2 hydrogenation catalysis.

Thermal CO2 hydrogenation connects carbon-oxide recycling with low-carbon H2 use and established product families, including CO, methanol, methane and C2+ hydrocarbons. The design problem is that the selective catalyst is often not the ideal surface used at the start of a calculation. H2/CO2/CO/H2O feeds can redistribu...