https://www.selleckchem.com/pr....oducts/pf-07104091.h
Using OpenMX quantum chemistry software for self-consistent field calculations of electronic structure with geometry optimization and 3D-RISM-KH molecular theory of solvation for 3D site distribution functions and solvation free energy, we modeled the reduction of CO2+H2 in ambient aqueous electrolyte solution of 1.0-M KH2PO4 into (i) formic acid HCOOH and (ii) CO H2O on the surfaces of Cu-, Fe-, Cu2O-, and Fe3O4-based nanocatalysts. It is applicable to its further reduction to hydrocarbons. The optimized geometries and free energie
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