Computational Modelling — Rational Design of Conductive MOF-Based Diatomic Electrocatalysts for Selective Ammonia Synthesis

Measurement evidence

Computational Modelling

Rational Design of Conductive MOF-Based Diatomic Electrocatalysts for Selective Ammonia Synthesis · Li Q., Jia C., Wang Q. et al. · Journal of the American Chemical Society · 2025 · 39430-39439

1 measurement group · 15 results

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

DFT using VASP, rPBE-GGA, DFT-D3, VASPsol

Density functional theory

DFT CuxNiy-DBCO model systems · Model

Plane-wave cutoff 450 eV; Gamma 1 x 1 x 1 k-point grid; 15 A vacuum; dielectric constant 78.5 for water; free-energy corrections at 298.15 K.

Temperature: 298.15
Atmosphere: implicit water solvation
Geometry: periodic model slabs
Context: model systems
Measurement source: 8-10 · Calculation method · Figure 4; Tables S5-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*NO2 adsorption free energy on Cu site of Cu-DBCO**	-0.91 eV	—	—	SI Table Exact Reported	p055 · Table S6
*NO2 adsorption free energy on Ni site of Ni-DBCO**	-1.23 eV	—	—	SI Table Exact Reported	p056 · Table S7
Gas-phase NH3 ZPE-TS correction at 298.15 K	ZPE 0.65 eV; TS 0.83 eV; ZPE-TS -0.18 eV	—	—	SI Table Exact Reported	p059 · Table S10
Calculated intrinsic k1 on Cu site	3.5 x 10^4 s-1	—	—	SI Table Exact Reported	later SI text · Table S5 · Table S5
Calculated intrinsic k1 on Ni site	3.5 x 10^4 s-1	—	—	SI Table Exact Reported	later SI text · Table S5 · Table S5
Calculated intrinsic k2 on Cu site	3.3 x 10^2 s-1	—	—	SI Table Exact Reported	later SI text · Table S5 · Table S5
Calculated intrinsic k2 on Ni siteMarked as a best value within this paper	3.7 x 10^6 s-1	—	—	SI Table Exact Reported	later SI text · Table S5 · Table S5
NO2- adsorption/reaction energy on Cu site	0.62 eV	—	—	Text Exact Reported	6 · Mechanistic insight · Figure 4c
NO2- adsorption/reaction energy on Ni siteMarked as a best value within this paper	0.38 eV	—	—	Text Exact Reported	6 · Mechanistic insight · Figure 4c
Implicit-solvent correction for NO3*	-0.44 eV	—	—	SI Table Exact Reported	p057 · Table S8
*ZPE-TS correction for NH2OH at 298.15 K**	0.88 eV	—	—	SI Table Exact Reported	p058 · Table S9
*ICOHP for Cu-H when H adsorbs**	-1.06 eV	—	—	Text Exact Reported	6 · Mechanistic insight · Figure 4f
*ICOHP for Cu-N when NO2 adsorbs**	-1.28 eV	—	—	Text Exact Reported	6 · Mechanistic insight · Figure 4d
*ICOHP for Ni-H when H adsorbs**Marked as a best value within this paper	-2.03 eV	—	—	Text Exact Reported	6 · Mechanistic insight · Figure 4f
*ICOHP for Ni-N when NO2 adsorbs**Marked as a best value within this paper	-1.52 eV	—	—	Text Exact Reported	6 · Mechanistic insight · Figure 4d