Insights into the effect of coverage on CO adsorption and dissociation over Rh(1Â 0Â 0) surface: A theoretical study

- The adsorption energies gradually decrease with the increasing of CO coverage on Rh(1 0 0).
- CO reaches the saturated adsorption with the coverage of 12/12 ML on Rh(1 0 0).
- Both CO desorption and dissociation co-exist at the coverage less than or equal to 2/12 ML.
- Only molecule CO adsorption is favored at the coverage greater than or equal to 3/12 ML.
- Only molecule CO adsorption form exists in syngas conversion on Rh catalyst.