Question

how O2 + H20 is full explanation​

Answer 1

Hydrogen Peroxide - H2O2. Dioxidane Dihydrogen Dioxide Peroxide.

Answer 2

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how O2 + H20 is full explanation

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how O2 + H20 is full explanation

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Density functional theory (DFT) was used with the B3LYP gradient-corrected exchange–correlation functional to study the mechanism for the reaction of H2 + O2 → H2O over a Pt catalyst via direct oxygen reduction. Within these studies we first examined the binding characteristics and energetics for each likely intermediate chemisorbed on the Pt(111) surface, modeled by a 35 atom cluster: O, H, O2, H2, OH, OOH, H2O. Then, the pathways for the dissociation processes of the various intermediates on the Pt35 cluster were calculated. For convenience in comparing different reaction steps, these energetics were used to calculate heats of formation (ΔHf), which were combined with the dissociation barriers. Two main reaction pathways were found for the formation of H2O from H2 and O2: •(OO-Dissociation: Here O2 adsorbs on the surface, dissociates, and finally reacts with H sequentially to firstly form OH and then water. The rate-determining step (RDS) for this mechanism is the Oad + Had → OHad with a barrier of 31.66 kcal mol–1 and not the dissociation of O2ad (barrier of 15.02 kcal mol–1). •OOH-Formation: Here O2 reacts firstly with Had to form OOHad, which then dissociates to form OHad and Oad (the RDS, with a barrier of 17.13 kcal mol–1), which finally reacts with another Had to form water. Thus, under gas-phase conditions, the OOH-Formation mechanism is found to be the most favorable.

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Density functional theory (DFT) was used with the B3LYP gradient‐corrected exchange–correlation functional to study the mechanism for the reaction of H2 + equation image O2 → H2O over a Pt catalyst via direct oxygen reduction.

Within these studies we first examined the binding characteristics and energetics for each likely intermediate chemisorbed on the Pt(111) surface, modeled by a 35 atom cluster: O, H, O2, H2, OH, OOH, H2O.

Then, the pathways for the dissociation processes of the various intermediates on the Pt35 cluster were calculated. For convenience in comparing different reaction steps, these energetics were used to calculate heats of formation (ΔHf), which were combined with the dissociation barriers. Two main reaction pathways were found for the formation of H2O from H2 and O2:

•(OO‐Dissociation: Here O2 adsorbs on the surface, dissociates, and finally reacts with H sequentially to firstly form OH and then water. The rate‐determining step (RDS) for this mechanism is the Oad + Had → OHad with a barrier of 31.66 kcal mol–1 and not the dissociation of O2ad (barrier of 15.02 kcal mol–1).

•OOH‐Formation: Here O2 reacts firstly with Had to form OOHad, which then dissociates to form OHad and Oad (the RDS, with a barrier of 17.13 kcal mol–1), which finally reacts with another Had to form water.

Thus, under gas‐phase conditions, the OOH‐Formation mechanism is found to be the most favorable.

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