Computational Modelling — Cu/Co bimetallic conductive MOFs: Electronic modulation for enhanced nitrate reduction to ammonia

5 measurement groups · 9 results

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

Cu1Co1HHTP slab · Model

NO3RR pathway free-energy diagram on Cu1Co1HHTP slab.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*Cu1Co1HHTP NO2 to NO Delta G*	-0.86 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 6c
*Cu1Co1HHTP NO3 to NO3 Delta G**	-0.82 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 6c
Cu1Co1HHTP PDS Delta G for NO* to NOH*Marked as a best value within this paper	0.54 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 6c

CuHHTP slab · Model

NO3RR pathway free-energy diagram on CuHHTP slab.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*CuHHTP NO2 to NO Delta G*	-0.55 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 6c
*CuHHTP NO3 to NO3 Delta G**	-0.67 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 6c
CuHHTP PDS Delta G for NO* to NOH*	1.56 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 6c

Cu1Co1HHTP slab · Model

Cu d-orbital and summed d-orbital PDOS for Cu1Co1HHTP slab.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu site d-band centre in Cu1Co1HHTP	-3.22 eV	—	—	Text Exact Reported	5 · 3.2 · Fig. 6b
summed d-orbit d-band centre in Cu1Co1HHTP	-3.06 eV	—	—	Text Exact Reported	5 · 3.2 · Figure S34

CuHHTP slab · Model

Cu d-orbital PDOS for CuHHTP slab.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu site d-band centre in CuHHTP	-3.47 eV	—	—	Text Exact Reported	5 · 3.2 · Fig. 6b

Cu1Co1HHTP slab · Model

Slab models with 30 Angstrom vacuum; force convergence below 1e-3 eV Angstrom-1; free energies from Delta E + ZPE - T Delta S.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source