Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT
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To meet the future global energy demand - an estimated additional 10 terawatts (TWs) per year in 2050 - a diversification of energy sources and fuels is needed. Solar energy represents a prominent alternative energy source. An important material for these ...
The main aim of this dissertation is to study the catalytic aspects of very small transition metal clusters supported on h-BN/Rh(111). The catalytic reactions of interest were ammonia synthesis and CO oxidation on mass selected and soft landed iron and pla ...
Metal organic supramolecular chemistry on surfaces has matured to a point where its underlying growth mechanisms are well understood and structures of defined coordination environments of metal atoms can be synthesized in a controlled and reproducible proc ...
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)] ...
The aim of the project was to investigate iron bis(oxazolinylphenyl)amino (bopa) pincer complexes as pre-catalysts in the enantioselective Kumada cross-coupling of non-activated alkyl halides with aryl Grignard reagents. From this preliminary cross-couplin ...
Developing efficient catalysts for electrolysis, in particular for the oxygen evolution in the anodic half cell reaction, is an important challenge in energy conversion technologies. By taking inspiration from the catalytic properties of single-atom cataly ...
Enol esters are versatile synthetic building blocks which can be elaborated by a wide variety of transformations. The classical synthesis by O-selective enolate acylation often hampers control of the E/Z selectivity with highly substituted substrates. A rh ...
Sn-beta zeolites prepared using different recipes feature very different catalytic activities for aqueous phase glucose isomerization, suggesting the presence of different active sites. A systematic study of the morphology and atomic-level structure of the ...
The reduction of protons into dihydrogen is important because of its potential use in a wide range of energy applications. The preparation of efficient and cheap catalysts for this reaction is one of the issues that need to be tackled to allow the widespre ...
In this work, we studied the catalytic mechanism of human pancreatic α-amylase (HPA). Our goal was to determine the catalytic mechanism of HPA with atomic detail using computational methods. We demonstrated that the HPA catalytic mechanism consists of two ...