石墨烯负载单原子Pt吸附甲醛的理论计算

Theoretical calculation on the adsorption of formaldehyde on graphene supported single atom Pt

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Density functional theory calculations were employed to study the geometric structure,electronic structure and properties of formaldehyde molecule adsorbed on single atom Pt catalyst.The calculation results showed that the charge of the single Pt atom at the mono-vacancy on graphene(Pt/Gr-vac)is transferred from Pt to support,hence Pt is positively charged.Conversely,the charge is transferred from support to Pt for boron doped graphene(Pt/3BGr-vac),and Pt is negatively charged.Interestingly,Pt is also positively charged on nitrogen doped graphene(Pt/3NGr-vac).The single Pt atom catalysts modified by different graphene supports can adsorb and activate formaldehyde molecules,and the charge is transferred from the Pt catalyst to the C atom in the formaldehyde molecule.The calculation results reveal that Pt is positively charged for the Pt/3NGr-vac catalyst,which is more conducive to the adsorption and activation of formaldehyde molecules.It provides a theoretical basis for the design of efficient single-atom catalysts for adsorbing formaldehyde.