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DFT: graphene SACs break CO2 scaling relations
Single metal atoms in graphene vacancies are predicted to reduce CO2 to methanol or methane at milder limiting potentials than metal terraces by weakening *CO more than *CHO.
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What catalysts are modeled?
Single transition-metal atoms in graphene single or double vacancies.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
How is UL defined?
UL = −ΔGMAX/e from the most uphill electrochemical step.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Best methanol UL among SACs?
Pt@dv-Gr at –0.27 V; Ni@dv-Gr –0.41 V.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Methane-selective SACs?
Os@dv-Gr and Ru@dv-Gr, both UL = –0.52 V.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
How do metal (211) UL values compare?
About –0.7 to –0.8 V for CH4 on Ni, Pt, and Cu (211).
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Why is *CO weaker on Pt@dv-Gr?
Only one Pt atom binds *CO, versus bridging two atoms on Pt(211).
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
How much are *CO vs *CHO destabilized vs Pt(211)?
0.98 eV (*CO) versus 0.42 eV (*CHO), cutting UL by 0.49 V.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Do SACs follow metal *CO/*CHO scaling?
They deviate from the linear bulk-metal relation.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Why bind metals at vacancies?
Defect-free graphene binds metals too weakly, so they would agglomerate.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Solvation corrections used?
*COOH, *CO, and *OH stabilized by 0.25, 0.1, and 0.5 eV.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified
Ag/Au/Cu SAC caveat?
Filled d8 occupation of antibonding *CHO levels weakens *CHO and raises UL.
Source: Single-atom catalysts for CO<sub>2</sub> electroreduction with significant activity and selectivity improvements · DOI · quote verified