Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...
Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...
The current reliance on limited petrochemical resources and the resulting ecological outcomes have made the exploration of alternative chemical and energy feedstocks invaluable. As such, the development of sustainable processes with a less harmful total en ...
Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...
Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...
The world by and large has adopted the The Paris Agreement, which commits any signing party to cut greenhouse emissions drastically and prevent global heating above 2 °C beyond pre-industrial levels. For this ambitious goal to be met, ratifying states need ...
Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...
Organocatalysis has evolved significantly over the last decades, becoming a pillar of synthetic chemistry, but traditional theoretical approaches based on quantum mechanical computations to investigate reaction mechanisms and provide rationalizations of ca ...
Indole is one of the most important heterocycles widely present in bioactive natural products, pharmaceuticals, agrochemicals and materials. Being easily accessible, the 2-nitrostyrenes are attractive starting materials for the indole synthesis and the Cad ...
