Review of the work

Read Jens Kehlet Nørskov’s own description of the two presentations on 8 October 2018 at the Royal Library (the Black Diamond) in Copenhagen (in English) and on 9 October 2018 at Frederiksberg Gymnasium in Copenhagen (in Danish):

Quantum theory and the search for renewable energy solutions

One of the largest scientific challenges of the 21^st century is to chemically transform CO₂ into something of value so that it turns into an asset instead of a greenhouse gas.   After all, we use carbon-based products extensively in our daily lives – fuels, polymers, fiber composites, glues, pharmaceuticals, just to mention a few. A sustainable process for CO₂ activation requires hydrogen to remove the oxygen and to form fuels and other chemicals. The hydrogen needs to be produced in a sustainable manner, e.g., by splitting H₂O where the energy used to split water comes from renewable energy, such as solar or wind. Splitting water efficiently is a major scientific challenge. To do so requires a catalyst, a material that activates the chemical transformations that break bonds in water and forms new bonds in oxygen gas, the side product in water splitting.  The very best water splitting catalysts known today are simply not good enough to make this process economical. The second, equally large challenge is to find catalysts that activate the transfer of hydrogen to CO₂ efficiently at ambient conditions.

We need to accelerate the discovery of new catalysts to enable a sustainable production of all the carbon containing fuels and chemicals that form the basis for modern life. Here quantum simulations come in as a new possibility. The development of the quantum theory of matter, starting with Bohr’s atom model was a revolution in our view of the physical world. Recently there has been a second, small revolution in our ability to actually solve the quantum mechanical equations for electron movement in real materials. This has led, among other things, to a new physical model of the way catalysts work and to the beginning of a set of catalyst design rules. The lecture discusses the possibilities that modern methods for quantum simulations provide with particular emphasis on successes and future challenges applying these methods for catalyst discovery for energy transformations.

Jens K. Nørskov (DTU)