cMOF Evidence Base
Computational Modelling — Highly Dispersed MoO2Nanoparticles Confined in N-Doped Porous Carbon Nanosheets for Efficient Hydrogen Evolution in Alkaline Media

Measurement evidence

Computational Modelling

Highly Dispersed MoO2Nanoparticles Confined in N-Doped Porous Carbon Nanosheets for Efficient Hydrogen Evolution in Alkaline Media · Wu J.-Q., Zhao J.-W., Li G.-R. · Energy and Fuels · 2020 · 9050-9057

3 measurement groups · 20 results

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

DFT hydrogen adsorption free energy

Density functional theory

MoO2/N-C model · Model

Delta G_H* calculated from hydrogen chemisorption energy, zero-point energy, and entropy correction for MoO2, C, NC, MoO2/C, MoO2/N-C, and Pt reference models.

Geometry
slab and carbon model systems
Context
Computational support for HER mechanism.
Measurement source
7 and 13 · Calculation details; Table S3 · Table S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Delta G_H* for C CHads 8%1.26 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2/C CHads 8%0.20 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2/N-C CHads 18%-0.51 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2/N-C CHads 36% C1Marked as a best value within this paper0.00 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2/N-C CHads 45%0.06 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2/N-C CHads 9%-0.29 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2 (-111) Mo site, 25% H coverage0.07 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2 (-111) Mo site, 75% H coverage0.11 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2 (-111) Mo bridge site, 50% H coverage-1.23 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2 (-111) O site, 25% H coverage1.49 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for MoO2 (-111) O site, 50% H coverage-0.34 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for NC CHads 9%0.23 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for NC NHads 100%1.21 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for Pt(111) PtHads 100%0.02 eV——SI Table
Exact Reported		13 · Table S3 · Table S3
Delta G_H* for Pt(111) PtHads 25%-0.13 eV——SI Table
Exact Reported		13 · Table S3 · Table S3

DFT using Quantum ESPRESSO, PBE exchange-correlation, Grimme-D2 vdW correction

Density functional theory

MoO2 (-111) model · Model

Plane-wave cutoff 30 Ry; density cutoff 150 Ry; self-consistency 1e-5 Ry; residual forces within 1e-3 Ry/A; Gaussian smearing 0.01 Ry.

Geometry
slab models
Context
Computational HER adsorption and surface-energy modelling.
Measurement source
7 · Calculation details
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MoO2 calculated lattice constant aa = 5.70 A (+1.53%)—relative error +1.53%Text
Exact Reported		7 · Calculation details
MoO2 calculated lattice constant bb = 4.90 A (+0.92%)—relative error +0.92%Text
Exact Reported		7 · Calculation details
MoO2 calculated lattice constant cc = 5.62 A (-0.10%)—relative error -0.10%Text
Exact Reported		7 · Calculation details

DFT surface-energy calculation

Density functional theory

MoO2 (-111) model · Model

Surface energies compared for MoO2 (-111) and (111) planes; k-points 5x5x1 for (-111) and 3x3x1 for (111).

Geometry
MoO2 slab
Context
Selection of calculation surface.
Measurement source
8 · Crystal face selection · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
relative surface energy sigma for MoO2 (111)100%——SI Table
Exact Reported		8 · Table S2 · Table S2
relative surface energy sigma for MoO2 (-111)Marked as a best value within this paper99.66%——SI Table
Exact Reported		8 · Table S2 · Table S2