Oxygen Reduction with a Bifunctional Iridium Dihydride Complex

Abstract

The iridium dihydride [Ir(H) 2 (HPNP)] + (PNP = N(CH 2 CH 2 PtBu 2 ) 2 )reacts with O 2 to give the unusual, squareplanar iridium(III) hydroxide [Ir(OH)(PNP)] + and water. Regeneration of the dihydride with H 2 closes aq uasi-catalytic synthetic oxygen-reduction reaction (ORR) cycle that can be run several times.E xperimental and computational examinations are in agreement with an oxygenation mechanism via rate-limiting O 2 coordination followed by H-transfer at asingle metal site,facilitated by the cooperating pincer ligand. Hence, the four electrons required for the ORR are stored within the two covalent M À Hb onds of am ononuclear metal complex. Computing (CSC) Frankfurt on the FUCHS and LOEWE-CSC high-performance compute clusters.

Theoretical investigation of CO catalytic oxidation by a Fe–PtSe2 monolayer

“…6) starts with the formation of adsorption complex where both O 2 and CO molecules are bound to a single Fe atom (MS1 complex). 53 This The catalytic cycle is completed by the reaction of O adatom (O/Fe-PtSe 2 ) with another CO molecule (Fig. 7).…”