Theoretical insight into mercury species adsorption on graphene-based Pt single-atom catalysts

Abstract

Adsorption mechanism: all mercury species can chemically adsorb on Pt/SV-GN and Pt/3N-GN. The charge decomposition analysis confirmed that s, p orbitals of Hg hybridized with d, s orbitals of Pt SACs. Pt/3N-GN is more superior for mercury removal.

Design of Single-Atom Catalysts for Hg0 Oxidation Using H2O2

“…Graphene-based single-atom catalysts (SACs) are widely used for atmospheric pollutant removal due to their high catalytic activity and selectivity in many reactions. − Zhao et al studied the adsorption of Hg 0 by doped-graphene and found that nitrogen-doped graphene-containing Pd clusters showed promising Hg 0 adsorption. Other reports , analyzed catalytic Hg 0 oxidation on graphene-based Pt SACs using O 2 ; they showed that the Pt/3N-GN catalyst had excellent catalytic activity for catalytic Hg 0 oxidation, with a rate-determining step (RDS) barrier of 2.016 eV. Yang et al , used a combined theoretical and experimental method to analyze the reaction mechanism of Fe SACs for the catalytic Hg 0 oxidation using O 2 ; they found that Fe SA /DV-N 4 has the highest catalytic activity, with an RDS energy barrier of 2.34 eV.…”