title: Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide.
abstract: Inspired by the active site structure of monoiron hydrogenase, a series of iron complexes are built using experimentally ready-made acylmethylpyridinol and aliphatic PNP pincer ligands. Density functional theory calculations indicate that the newly designed iron complexes are very promising to catalyze the formation of formic acid from H2 and CO2.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China. xyang@iccas.ac.cn.
authors.forename: Xinzheng
authors.initials: X
authors.lastname: Yang
mesh_terms: D040761:Biomimetic Materials / Q000737:chemistry*; D002245:Carbon Dioxide / Q000737:chemistry*; D002384:Catalysis; D015195:Drug Design; D005561:Formates / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D006865:Hydrogenation; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*
chemical_list: D005561:Formates; D009942:Organometallic Compounds; C030544:formic acid; D002245:Carbon Dioxide; D006859:Hydrogen; D007501:Iron