Computational Modelling — Atomically Precise Integration of Multiple Functional Motifs in Catalytic Metal-Organic Frameworks for Highly Efficient Nitrate Electroreduction

Measurement evidence

Computational Modelling

Atomically Precise Integration of Multiple Functional Motifs in Catalytic Metal-Organic Frameworks for Highly Efficient Nitrate Electroreduction · Lv Y., Su J., Gu Y. et al. · JACS Au · 2022 · 2765-2777

1 measurement group · 15 results

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

DFT calculations with VASP, PAW, PBE-GGA and Grimme dispersion

Density functional theory

Periodic In8 DFT model for NO3RR/HER · Model

PBC model 37.1 x 13.4 x 17.8 A3; cutoff 450 eV; k-point mesh 1 x 2 x 1; energy convergence 1e-5 eV; force <0.04 eV A-1.

Atmosphere: not_applicable
Geometry: periodic slab/cell model
Context: model system
Measurement source: main p.9-10, article pp.2773-2774 · DFT Investigations; DFT Calculations · Fig. 5; Figs. S60-S62

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT H adsorption energy	DeltaG*H = -0.59 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. S60
*DFT HNO3 to NO2 step*	-2.21 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
DFT NO3 adsorption In-O coordination distance	2.21 A	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5a
DFT N-end NO adsorption preference	N-end lower than O-end by 0.19 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
*DFT N to NH hydrogenation*	-1.89 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
*DFT NH2 to NH3 hydrogenation*	-1.45 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
*DFT NH to NH2 hydrogenation*	-1.86 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
*DFT NO2 to HNO2 step*	+0.39 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
DFT nitrate adsorption energy at ligand-dissociated In site	DeltaG*NO3 = -1.03 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5a
DFT nitrate adsorption in channel at pH 4/5 model	DeltaG*NO3 = 0.81 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5a
DFT N-end NO adsorption distance	2.30 A	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
DFT O-end NO adsorption distance	2.31 A	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
*DFT NO to NOH step*	+0.09 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
*DFT NOH to N oxygen-removal step*	+0.58 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b
DFT NO3RR potential-determining step	NO3 to HNO3 uphill by 0.69 eV	—	—	Text Exact Reported	main p.9, article p.2773 · DFT Investigations · Fig. 5b