Self-inhibition phenomena in the electroreduction of hexamolybdocobaltate(III): A combined experimental and computational study

Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

“…The substitution of one or more metals by other transition metal (TM) atoms in combination with the selection of the heteroatom has made it possible to increase the catalytic activity of POMs. 4 The functionalization 5 of POMs and their adsorption on surfaces, 6 on free 7 or supported nanoparticles, 8 are other strategies to increase the value of polyoxometalates.…”

“…Because of the size and complexity of POMs, the theoretical studies that focus on the chemistry of POMs on surfaces have been limited to the use of cluster models. 19 Moreover, classical molecular dynamics simulations have been proven to be a powerful tool for understanding the interaction between POMs and interfaces. 20,21 In this work, we show that periodic models can be used to study the interaction between a Keggin anion and a metal surface.…”

Cathodic electrocrystallization and electrochromic properties of doped rechargeable oxotungstates

“…At longer times, the current decreases 2 . We can assume that this effect is related to self-inhibition of cobalt(III) hexamolybdate reduction [29]. In the region of more negative potentials, the polarographic behavior remains non-additive (compare solid and dashed lines), despite the fact that the role of adsorption is already minor, i.e.…”

Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100)

“…Only very few theoretical studies involving POMs and surfaces have been reported until now. [42][43][44][45] Our group has shown that the redox properties of POMs can be reasonably reproduced if the effects of the environment are properly taken into account. 46 As a general strategy, we employed continuum solvent models for including the stabilizing effects of the solvent and counterions in order to correctly reproduce the frontier orbital energies.…”