Hetero-bimetallic paddlewheel complexes for enhanced CO₂ reduction selectivity in MOFs: a first principles study

Abstract

The reduction of carbon dioxide (CO2) into value-added feedstock materials, fine chemicals, and fuels represents a crucial approach for meeting contemporary chemical demands while reducing dependence on petrochemical sources. Optimizing...

Sulfur substitution in Fe-MOF-74: implications for electrocatalytic CO2 and CO reduction from an ab initio perspective

“…Our computational protocol follows our prior research on the utilization of cluster models of MOFs for catalytic reduction reactions. 15,25 We employed the M06L 26 density functional with D3zero dispersion corrections, 27 as implemented in ORCA version 5.0.3. 28 Standard SCF and optimization criteria were maintained, and unrestricted Kohn–Sham wave-functions were assumed for all calculations.…”