Computational Modelling — Bromo- and iodo-bridged building units in metal-organic frameworks for enhanced carrier transport and CO2 photoreduction by water vapor

3 measurement groups · 7 results

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

DFT adsorption and Bader charge analysis

Density functional theory

As-synthesised TMOF-10-NH2(I) · Single Crystal

CO2 adsorption on exposed facets of TMOF-10-NH2(I), especially the major exposed (001) facet.

Atmosphere: computational
Geometry: (001) facet model
Context: model of pristine iodide framework
Measurement source: 3 · Stability and CO2 Sorption of TMOF-10-NH2 · Fig. 2c and Supplementary Fig. 17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CO2 adsorption energy	-0.63 eV	—	—	Caption Exact Reported	3 · Stability and CO2 Sorption of TMOF-10-NH2 · Fig. 2c
adsorbed CO2 O-C-O bond angle	131.1 degrees	—	—	Caption Exact Reported	3 · Stability and CO2 Sorption of TMOF-10-NH2 · Fig. 2c
Bader charge transfer to CO2	~0.88 electrons	—	~	Caption Approximate	3 · Stability and CO2 Sorption of TMOF-10-NH2 · Fig. 2c

DFT Gibbs free-energy calculations with standard hydrogen electrode model

Density functional theory

As-synthesised TMOF-10-NH2(I) · Single Crystal

Calculated CO2-to-CO reaction pathway and competing CO hydrogenation/desorption on TMOF-10-NH2(I).

Atmosphere: computational
Geometry: (001) facet model
Context: model of pristine iodide framework
Measurement source: 12 · Computational methods · Fig. 6b and Supplementary Fig. 52

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*energy barrier for CO2 to COOH*	0.73 eV	—	—	Text Exact Reported	8 · Photocatalytic mechanism · Fig. 6b

Spin-polarized DFT using VASP, GGA-PBE, PAW, DFT-D3 dispersion

Density functional theory

As-synthesised TMOF-10-NH2(I) · Single Crystal

500 eV plane-wave cutoff; 2x2x1 k-grid for structure calculations and 5x5x1 dense mesh for electronic structure; vacuum space >20 Angstrom; force convergence <0.02 eV/Angstrom.

Atmosphere: computational vacuum model
Geometry: periodic slab/model
Context: model of TMOF-10-NH2(I)
Measurement source: 12 · Computational methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT calculated band gap	2.76 eV	—	—	Text Exact Reported	4 · Band structure of TMOF-10-NH2 · Supplementary Fig. 25
electron effective mass	0.67 m0	—	—	Text Exact Reported	5 · Band structure of TMOF-10-NH2 · Supplementary Fig. 25
hole effective massMarked as a best value within this paper	0.18 m0	—	—	Text Exact Reported	5 · Band structure of TMOF-10-NH2 · Supplementary Fig. 25