Strain and Ligand Effects on CO<sub>2</sub> Reduction
Reactions over Cu–Metal Heterostructure Catalysts
Fuzhu Liu
Chao Wu
Shengchun Yang
10.1021/acs.jpcc.7b07081.s001
https://acs.figshare.com/articles/journal_contribution/Strain_and_Ligand_Effects_on_CO_sub_2_sub_Reduction_Reactions_over_Cu_Metal_Heterostructure_Catalysts/5458303
The
strain and ligand effects on the adsorption energies of key
intermediates (*COOH, *CO, *CHO, and *COH) in CO<sub>2</sub> reduction
reactions on the Cu–M(111) (M = Ni, Co, Cu, Rh, Ir, Pd, Pt)
heterolayered catalysts have been quantitatively separated using first-principles
calculations. Contrary to the common belief that strain is always
the leading factor influencing catalytic performance of the core–shell
type heterostructure catalysts, the ligand effect due to the underlying
hetero elements should not be ignored and may become dominant for
strain-insensitive adsorbates (*CO and *COH). Moreover, the models
of Cu(2 ML/3 ML)–M(111) (M = Ir, Rh, Pt, Pd) have been shown
to be better catalysts for CO<sub>2</sub> reduction, as they require
lower overpotential to drive the reaction than the Cu(111) slab. Particularly,
the overpotential is predicted to be lowered by 0.17 V for Cu(3 ML)–Ir(111)
model catalyst. Thus, both effects should be considered in heterostructure
catalyst design.
2017-09-20 00:00:00
adsorption energies
CO 2 reduction reactions
COH
0.17 V
heterostructure catalyst design
CHO
ligand effect
COOH
first-principles calculations
hetero elements
CO 2 reduction
heterolayered catalysts
ligand effects
ML
Ligand Effects
Cu
CO 2 Reduction Reactions