Computational Modelling — Micro-sized conductive metal–organic framework nanosheets for the electrochemical hydrogen evolution reaction in acidic media

4 measurement groups · 14 results

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

DFT (VASP, PBE-GGA, PAW, DFT-D3, VASPsol)

Density functional theory

DFT slab model Co-HITP · Model

Spin-polarized slab calculations; 500 eV cutoff; 2x2x1 k-points for optimisation and 6x6x1 for electronic structure; implicit solvent dielectric constant 78.36.

Measurement source: p003 · Theoretical calculations · Fig. 4; Fig. S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
d-band centre of Co in pristine Co-HITP	-1.49 eV	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4e
*HER H adsorption energy barrier on Co-HITP**	0.302 eV	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4b
*Electron transfer to H on Co-HITP**	0.0557 e	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4c
ICOHP for Co-HITP Co-H interaction	ICOHP -1.0916 eV	—	—	Figure Axis Rounded Reported	p006 / 42278 · Results and discussion · Fig. 4d

DFT (VASP, PBE-GGA, PAW, DFT-D3, VASPsol)

Density functional theory

DFT slab model CoNi-HITP · Model

Spin-polarized slab calculations; 500 eV cutoff; 2x2x1 k-points for optimisation and 6x6x1 for electronic structure; implicit solvent dielectric constant 78.36.

Measurement source: p003 · Theoretical calculations · Fig. 4; Fig. S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
d-band centre of Co in CoNi-HITP	-1.48 eV	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4e
d-band centre of Ni in CoNi-HITP	-2.03 eV	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4e
*HER H free-energy barrier on CoNi-HITP**Marked as a best value within this paper	0.258 eV	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4b
*Electron transfer to H on CoNi-HITP**Marked as a best value within this paper	0.0562 e	—	—	Figure Axis Rounded Reported	p006 / 42278 · Results and discussion · Fig. 4c
ICOHP for CoNi-HITP Co-H interactionMarked as a best value within this paper	ICOHP -1.094 eV	—	—	Figure Axis Rounded Reported	p006 / 42278 · Results and discussion · Fig. 4d

DFT coordination energy comparison

Density functional theory

DFT slab model Ni-HITP · Model

Comparison of Ni2+ binding to protonated HITP vs sulfate to rationalise acid stability.

Measurement source: p005 / 42277 · Results and discussion

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Coordination energy Ni2+ with protonated HITP	-12.09 eV	—	—	Text Exact Reported	p005 / 42277 · Results and discussion
Coordination energy Ni2+ with sulfate	-9.45 eV	—	—	Text Exact Reported	p005 / 42277 · Results and discussion

DFT (VASP, PBE-GGA, PAW, DFT-D3, VASPsol)

Density functional theory

DFT slab model Ni-HITP · Model

Spin-polarized slab calculations; 500 eV cutoff; 2x2x1 k-points for optimisation and 6x6x1 for electronic structure; implicit solvent dielectric constant 78.36.

Measurement source: p003 · Theoretical calculations · Fig. 4; Fig. S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*HER H free-energy barrier on Ni-HITP**	0.942 eV	—	—	Text Exact Reported	p001 / 42273 · Abstract · Fig. 4b
*Electron transfer to H on Ni-HITP**	0.0471 e	—	—	Text Exact Reported	p006 / 42278 · Results and discussion · Fig. 4c
ICOHP for Ni-HITP Ni-H interaction	ICOHP -0.8853 eV	—	—	Figure Axis Rounded Reported	p006 / 42278 · Results and discussion · Fig. 4d