New QM-based Probes for Surface Reactivity Predictions
Title: New QM-based Probes for Surface Reactivity Predictions
SNIC Project: SNIC 2016/5-50
Project Type: SNIC Small Compute
Principal Investigator: Joakim Halldin Stenlid <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2016-11-01 – 2020-11-01
Classification: 10407


In our work on understanding and predicting chemical reactivity of molecules, particles and surfaces we have developed a set of new quantum chemistry based probes (descriptors). These probes have proven very useful for the evaluation of reactions in as vast areas as organic chemistry, nanoparticle interactions and surface adsorption. Especially interesting is the general applicability of our probes in both electron donating and accepting interactions in combination with a conceptual transparency that makes our approach easy to both grasp and apply. Amongst the studied model systems are, furthermore, oxide particles and surfaces, systems that are inherently difficult to study and where we now can contribute with an improved understanding of how oxide properties varies from a material to another. Thanks to generous allocations at primarily NSC's supercomputer Triolith we have been able to generate results that are now in the process of being summarized into three separate scientific articles: one describing the performance of the descriptors for Metal nanoparticle interactions, one that considers interactions with oxide nanoparticles and one that summarizes our findings on surfaces. However, we have yet to finish the final parts of our studies and hence apply for continued allocation on Triolith. We do also have the ambition to further evaluate and develop our methods as well as to apply the descriptors on systems of high relevance to our society. In the future we do for instance envision that our methods will be valuable tools in the process of finding suitable materials for e.g. CO2-capturing, H2-transportation and heterogeneous catalysis, but also for understanding of corrosion, toxicity and general reactivity.