Catalytic oxidation of NO to NO2 on pure and doped AunPt3-n (n=0–3) clusters: A DFT perspective

Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt2]0,± dimers using O2

“…L‐H mechanism is taken into account looking into the high co‐adsorption energies of both the reactants. Previous studies have also reported NO oxidation occurring via L‐H mechanism [42, 61, 62]. The initial co‐adsorption of NO and O 2 molecules could occur at adjacent Pt atoms or at the same single‐Pt atom site which results in reaction mechanism occurring via two reaction routes, named LH‐1 and LH‐2, respectively.…”

“…The best outcome is given by M06L in describing bond dissociation enthalpies of the bonds close to experimental data. Moreover, recent DFT studies [38][39][40][41][42] have also shown the dependability of the M06L functional on predicting and exploring the properties of precious metals accurately. Presence of only one imaginary frequency in the vibrational spectra confirms the transition states whereas, no imaginary frequency is observed for the reactant, intermediates, and products.…”

Partial Oxidation of Methane to Methanol by Using Molecular O2 on Pd2+ Catalyst: An Insight from Theory

“…Natural Bond Orbital (NBO) [48] calculations have been performed for the catalysts and the reactants to look into their chemical behaviour. Further, Orbital composition analysis has been carried out using the Multiwfn program [49,50] to find out the frontier orbital compositions.…”

“…composition analysis has been carried out using the Multiwfn program [49,50] to find out the frontier orbital compositions.…”

Mixed noble metal–oxo clusters: platinum(iv)–gold(iii) oxoanion [PtIV2AuIII3O6((CH3)2AsO2)6]−

“…The research on Pt–Au containing compounds is largely limited to bimetallic nanoparticles, which exhibit excellent catalytic activity. 12 However, to date no polyoxoanion containing both platinum( iv ) and gold( iii ) centers has been reported.…”