Hydrogen Reactions on Nanostructured Surfaces

Wolfschmidt, Holger; Paschos, Odysseas; Stimming, Ulrich

doi:10.1002/9780470630693.ch1

Cited by 19 publications

(31 citation statements)

References 155 publications

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“…Therefore, the described trend between work function and surface energy is only valid for surfaces of the same metal and no correlation can be found for the surfaces of different metals[101]. Pt and Ir show the overall highest work function, so it can be concluded that these metals accumulate electron density at the surface while Mo, Fe and W present the lowest work function being poor in electron density at the surfaces[102,103].…”

mentioning

confidence: 97%

Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors

Morteo-Flores

Engel

Roldán

2020

Phil. Trans. R. Soc. A.

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Circular economy emphasizes the idea of transforming products involving economic growth and improving the ecological system to reduce the negative consequences caused by the excessive use of raw materials. This can be achieved with the use of second-generation biomass that converts industrial and agricultural wastes into bulk chemicals. The use of catalytic processes is essential to achieve a viable upgrade of biofuels from the lignocellulosic biomass. We carried out density functional theory calculations to explore the relationship between 13 transition metals (TMs) properties, as catalysts, and their affinity for hydrogen and oxygen, as key species in the valourization of biomass. The relation of these parameters will define the trends of the hydrodeoxygenation (HDO) process on biomass-derived compounds. We found the hydrogen and oxygen adsorption energies in the most stable site have a linear relation with electronic properties of these metals that will rationalize the surface's ability to bind the biomass-derived compounds and break the C–O bonds. This will accelerate the catalyst innovation for low temperature and efficient HDO processes on biomass derivates, e.g. guaiacol and anisole, among others. Among the monometallic catalysts explored, the scaling relationship pointed out that Ni has a promising balance between hydrogen and oxygen affinities according to the d -band centre and d -band width models. The comparison of the calculated descriptors to the adsorption strength of guaiacol on the investigated surfaces indicates that the d -band properties alone are not best suited to describe the trend. Instead, we found that a linear combination of work function and d -band properties gives significantly better correlation. This article is part of a discussion meeting issue ‘Science to enable the circular economy’.

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mentioning

confidence: 97%

Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors

Morteo-Flores

Engel

Roldán

2020

Phil. Trans. R. Soc. A.

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“…[16,17,36] The activity of palladium and platinum on Au(111) for the ORR increases with increasing amounts of palladium; in this case, the specific activity is practically independent of the coverage. [36,37] The activity of platinum on Au(111) for the MOR increases with increasing amounts of platinum; increasing coverages lead to a decrease of the peak potentials to less positive values.…”

Section: Angewandte Chemiementioning

confidence: 99%

Electrochemical Versus Heat‐Engine Energy Technology: A Tribute to Wilhelm Ostwald’s Visionary Statements

Kunze

Stimming

2009

Angew Chem Int Ed

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“…CO), thus increasing the active sites for reactant molecules. Unlike Platinum, FeeNi-G catalyst combines the ability to oxidize both CO and H 2 O effectively [67]. Moreover it is made up of earth-abundant elements and hence is way more economical than Pt-based materials.…”

Section: Comparison Of Feeni-g System With Pt-based Materials For Hermentioning

confidence: 99%

Novel Fe–Ni-Graphene composite electrode for hydrogen production

Badrayyana

Bhat

Shenoy

et al. 2015

International Journal of Hydrogen Energy

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Hydrogen Reactions on Nanostructured Surfaces

Cited by 19 publications

References 155 publications

Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors

Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors

Electrochemical Versus Heat‐Engine Energy Technology: A Tribute to Wilhelm Ostwald’s Visionary Statements

Novel Fe–Ni-Graphene composite electrode for hydrogen production

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