Density Functional Theory Study of the Oxygen Reduction Reaction on Metalloporphyrins and Metallophthalocyanines

Catalysis of Oxygen Reduction by Metal-Free Porphyrins in One- and Two-Phase Liquid Systems

“…[89][90][91][92][93] The O 2 binding energy in the Co, Mn, and Mo porphyrins were calculated and the stability of the formed oxo species were discussed. 90 The interactions of one and two hydrogen atoms with the bonded O 2 were examined, and the O 2 binding energy for other metalloporphyrins was calculated.…”

“…91,92 A DFT study of the electrochemical reduction of O 2 catalyzed by iron phthalocyanine (FePc), iron porphyrin (FeP), cobalt phthalocyanine (CoPc), and cobalt porphyrin (CoP) was performed. 93 Optimized structures of different O 2 complexes and reduction intermediates, as well as free energy profiles for the O 2 reduction were calculated. 93 A conclusion was made that oxygen reduction takes place on the central metal atom.…”

An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study

“…In the search for alternatives, Pt alloys, Pt-free metal oxides, and metal-free catalysts have been evaluated [14][15][16][17][18][19][20]. In terms of the reaction type, four-electron ORR ( attractive [21][22][23][24].…”

“…With the adsorption of the first hydrogen atom onto the O 2 (s1e) configuration, an O atom is detached from the substrate B, and the resulting structure is denoted OOH(s1e), as shown inFigure 4(b). This structure can be compared to those of ML structures[21]. The O−O bond is slightly more elongated, to approximately 1.49 Å (20% longer than that of a free O 2 molecule).…”

A simple degradation method for sulfur mustard at ambient conditions using nickelphthalocyanine incorporated polypyrrole modified electrode

“…To overcome this problem, modified electrodes particularly, metallophthalocyanine modified electrodes have shown good electrocatalytic activity due to the accessibility of a range of oxidation states centred on the phthalocyanine unit or on the central metal (Lever et al 1993). Transition-metal phthalocyanine modified electrodes were extensively studied due to their numerous applications in electrocatalysis such as O 2 (Pal and Ganesan 2009;Baker et al 2008;Mamuru et al 2010;Zagal et al 2010;Sun et al 2011;Arechederra et al 2010), thiols (Griveau et al 2004;Sehlotho et al 2006) and hydrazine oxidation (ParedesGarcia et al 2005;Ozoemena and Nyokong 2005).…”