Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study

Erika Camarillo-Salazar,Reyes Garcia-Diaz,Yuliana Avila-Alvarado,J. Guerrero-Sanchez,Gregorio Hernández Cocoletzi,María Teresa Romero de la Cruz

Computational and Theoretical Chemistry（2022）

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摘要

•Systems with Ti have the largest adsorption energy: 2Ti > PtTi > Ti.•Löwdin charge shows transfer from the dopant to graphene and NO2.•Magnetic properties arise o disappear by dopants, the molecule and dangling bonds.•Spin difference show unpaired charge able to interact chemically for Pt and PtTi.•Results suggest that Ti modified graphene is good candidate for NO2 removal.

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关键词

NO2,Single-atom graphene,Air pollution removal,Adsorption,Transition metal

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