Theoretical insights into the oxidation of elemental mercury by O2 on graphene-based Pt single-atom catalysts

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.…”

Integrating Atomically Dispersed Sites with Versatile Oxide Supports to Construct Efficient Thermocatalysts: Toward Comprehensive Treatment of Flue Gas Pollutants

“…(a) Schematic energy profile of Hg 0 oxidation on Pt 1 . Reproduced with permission from ref . Copyright 2022, Elsevier.…”

“…For example, Liu et al 98 suggested that Fe 1 could form stable chemical bonds with Hg 0 , which was an effective Hg 0 adsorbent. Ji et al 99 also revealed that the considerable charge transfer and orbital hybridization between Hg 0 and Pt 1 could result in strong interactions, allowing Hg 0 to be chemisorbed and firmly bond with Pt 1 sites. More than that, through the transition state analysis in Figure 6a, it was found that the lower O 2 dissociation barriers corresponded to lower Hg 0 oxidation barriers, demonstrating that Pt 1 possessed a promising Hg 0 oxidation capability.…”