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From:  Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces
Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces

Figure 8. (A) Intrinsic structure and PMs@MAPbI3 after CO2 adsorption partial density of states (PDOS). Black font represents CO2 orbital energy levels; green font represents LUMO orbital energy levels in PMs. (B) The electrostatic potential diagram of MAPbI3 and PMs@MAPbI3 adsorbed CO2. Red indicates positivity, while blue indicates negativity.

Energy Materials
ISSN 2770-5900 (Online)
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