Computational Modelling — Microenvironment modulation in heterometallic MOFs for tailoring electron/proton transport and hydrophilicity toward photocatalytic hydrogen production

Measurement evidence

Computational Modelling

Microenvironment modulation in heterometallic MOFs for tailoring electron/proton transport and hydrophilicity toward photocatalytic hydrogen production · Lin Z., Lin J., Yu S.-W. et al. · Inorganic Chemistry Communications · 2026 · 116638

2 measurement groups · 4 results

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

DFT band structure

Ni-Ca DFT model · Model

Measurement source
8 · S8 DFT Calculations
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT plane-wave kinetic energy cutoff500 eVText
Exact Reported
8 · S8
DFT band gap1.82 eVFigure Axis
Rounded Reported
4

DFT band structure

Ni-Sr DFT model · Model

Measurement source
9 · S8 DFT Calculations
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT+U effective U for Ni6.2 eVText
Exact Reported
9 · S8
DFT band gap1.83 eVFigure Axis
Rounded Reported
4