Immobilized cobalt phthalocyanine (CoPc) is a highly promising architecture for the six-
proton, six-electron reduction of CO2 to methanol. This electroreduction process relies on …

Surface immobilized catalysts are highly promising candidates for a range of energy
conversion reactions, and atomistic mechanistic understanding is essential for their rational …

Intergrowth ferroelectric semiconductors with excellent spontaneous polarization field, are
highly promising piezo-photocatalytic candidate materials. In addition, developing structural …

We investigate the CO 2 electroreduction reaction (CO 2 ERR) using first principles
calculations, for the active site tuning of cobalt phthalocyanine (CoPc) via distinct atomic …

Using first principles calculations we investigate cobalt‐coordinated
tetracyanoquinodimethane (R‐CoTCNQ) as a potential catalyst for the CO2 electroreduction …

Using ab initio calculations we investigate the adsorption of Co atoms, dimers and small
cobalt clusters of 5 and 13 atoms on pristine graphene and graphene with a double …

Theoretical study of CO2 reduction on two-dimensional porphyrin metal–organic frameworks
modified with various metal paddlewheel clusters or phenyl - ScienceDirect Skip to main …

Using ab initio calculations we investigate the adsorption of small cobalt clusters on pristine
graphene and graphene with a double vacancy. Clusters of size 1, 2, 5, and 13 atoms on …