Adsorption of CO on the LaCoO3 (0Â 0Â 1) surface by density functional theory calculation

- The most suitable configuration is CoCO structure in the CoO-terminated LaCoO3 (0 0 1) surface.
- The CoC bond is mainly from the hybrid between the CO and Co-d orbital.
- The most suitable configuration is the OCO structure and the electrons transfer from the surface to the CO molecule.
- The LaCoO3 could be used as the sensitive material to detect CO gas.