Computational Modelling — Promoting ethylene production over a wide potential window on Cu crystallites induced and stabilized via current shock and charge delocalization

Measurement evidence

Computational Modelling

Promoting ethylene production over a wide potential window on Cu crystallites induced and stabilized via current shock and charge delocalization · Sun H., Chen L., Xiong L. et al. · Nature Communications · 2021 · 6823

1 measurement group · 12 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT using VASP, PBE, PAW, VASPsol implicit solvent, computational hydrogen electrode and CEP model

Density functional theory

Cu-RNP model for post-electrolytic KB@Cu3(HITP)2 · Model

Cu-RNP and Cu(111) models; 400 eV cutoff; 2 x 3 x 1 or 2 x 2 x 1 k-point grid; force convergence <0.03 eV Angstrom-1.

Atmosphere: implicit solvent dielectric constant 78.4
Geometry: slab models with at least 15 Angstrom vertical separation
Context: models for post-electrolytic KB@Cu3(HITP)2 and Cu3(HITP)2
Measurement source: 9 · Methods - Computational methods · Fig. 5; Supplementary Tables 3-7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*Electron assigned for CO on Cu(111), 0 V RHE, 2/16 ML H*	-1.20 \|e\|	—	—	SI Table Exact Reported	26 · Figures and Tables · Supplementary Table 7
Cu-RNP C1 pathway limiting-potential range low end	-0.84 to -0.92 V	—	range	Text Range	6 · Mechanistic comprehension · Fig. 5c; Supplementary Tables 3-4
C1 pathway PDS free energy on Cu(111)	1.09 eV for CO+CO + H+ + e- -> CO + CHO	—	—	SI Table Exact Reported	23 · Figures and Tables · Supplementary Table 4
C1 pathway PDS free energy on active site 1@Cu-RNP	0.92 eV for CO+CO + H+ + e- -> CO + CHO	—	—	SI Table Exact Reported	23 · Figures and Tables · Supplementary Table 4
Cu-RNP C2 pathway limiting-potential range low end	-0.61 to -0.68 V	—	range	Text Range	6 · Mechanistic comprehension · Fig. 5c; Supplementary Tables 3-4
C2 pathway PDS free energy on Cu(111)	1.30 eV for CO+CO + H+ + e- -> *CO-COH	—	—	SI Table Exact Reported	22 · Figures and Tables · Supplementary Table 3
C2 pathway PDS free energy on active site 1@Cu-RNP	0.61 eV for CO+CO + H+ + e- -> *CO-COH	—	—	SI Table Exact Reported	22 · Figures and Tables · Supplementary Table 3
*11th PCET to CH3-CHOH on Cu-RNP site 1**	0.26 eV	—	—	Text Exact Reported	6 · Mechanistic comprehension · Fig. 5c
*11th PCET protonation to CH2-CH on Cu-RNP site 1**	-0.19 eV	—	—	Text Exact Reported	6 · Mechanistic comprehension · Fig. 5c
Gas-phase free energy G for C2H4	-31.15 eV	—	—	SI Table Exact Reported	25 · Figures and Tables · Supplementary Table 6
Gas-phase free energy G for CH4	-23.39 eV	—	—	SI Table Exact Reported	25 · Figures and Tables · Supplementary Table 6
Gas-phase free energy G for CO2	-23.36 eV	—	—	SI Table Exact Reported	25 · Figures and Tables · Supplementary Table 6