Computational Modelling — Operando Elucidation of Electrocatalytic and Redox Mechanisms on a 2D Metal Organic Framework Catalyst for Efficient Electrosynthesis of Hydrogen Peroxide in Neutral Media

Measurement evidence

Computational Modelling

Operando Elucidation of Electrocatalytic and Redox Mechanisms on a 2D Metal Organic Framework Catalyst for Efficient Electrosynthesis of Hydrogen Peroxide in Neutral Media · Ross R.D., Sheng H., Ding Y. et al. · Journal of the American Chemical Society · 2022 · 15845-15854

1 measurement group · 18 results

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

DFT adsorption calculations

Density functional theory

DFT reduced cis/trans Ni-HAB monolayers · Model

Quantum Espresso/ASE, PBE, D3 dispersion, USPP, 500 eV cutoff, CHE for H+ and e-; *OOH adsorption on Ni-HAB and reduced models.

Context: model system
Measurement source: S5 and S38 · Computational Methods; Table S20 · Figures S20-S21; Table S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*DFT OOH adsorption free energy - Ni-HAB-reduced cis (Ni)**	Delta G*OOH = 1.61 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
DFT Ni-OOH distance - Ni-HAB-reduced cis (Ni)	Ni-OOH = 1.775 Angstrom	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH free energy at U_RHE=0.7 V - Ni-HAB-reduced cis (Ni)**	Delta G at U_RHE = 0.7 V = -2.61 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH adsorption free energy - Ni-HAB-reduced cis (Pore)**	Delta G*OOH = 4.87 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
DFT Ni-OOH distance - Ni-HAB-reduced cis (Pore)	Ni-OOH = 3.861 Angstrom	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH free energy at U_RHE=0.7 V - Ni-HAB-reduced cis (Pore)**	Delta G at U_RHE = 0.7 V = 0.65 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH adsorption free energy - Ni-HAB (Ni)**	Delta G*OOH = 5.51 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
DFT Ni-OOH distance - Ni-HAB (Ni)	Ni-OOH = 2.397 Angstrom	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH free energy at U_RHE=0.7 V - Ni-HAB (Ni)**	Delta G at U_RHE = 0.7 V = 1.29 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH adsorption free energy - Ni-HAB (Pore)**	Delta G*OOH = 4.35 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
DFT Ni-OOH distance - Ni-HAB (Pore)	Ni-OOH = 3.65 Angstrom	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH free energy at U_RHE=0.7 V - Ni-HAB (Pore)**	Delta G at U_RHE = 0.7 V = 0.13 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH adsorption free energy - Ni-HAB-reduced trans (Ni)**	Delta G*OOH = 2.42 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
DFT Ni-OOH distance - Ni-HAB-reduced trans (Ni)	Ni-OOH = 1.731 Angstrom	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH free energy at U_RHE=0.7 V - Ni-HAB-reduced trans (Ni)**	Delta G at U_RHE = 0.7 V = -1.8 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH adsorption free energy - Ni-HAB-reduced trans (Pore)**	Delta G*OOH = 4.46 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
DFT Ni-OOH distance - Ni-HAB-reduced trans (Pore)	Ni-OOH = 3.298 Angstrom	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20
*DFT OOH free energy at U_RHE=0.7 V - Ni-HAB-reduced trans (Pore)**	Delta G at U_RHE = 0.7 V = 0.24 eV	—	—	SI Table Exact Reported	S38 · Supporting Tables · Table S20