Semi-empirical approach to the simulation of molecule-surface reaction dynamcis

Migliorini, D.

Catalysis is of extreme relevance in the production of everyday materials and plays a central role in
many aspects of our life. On the industrial level, metal based catalysts are widely used to produce
molecular hydrogen, which can be used as fuel, or nitrogen, one of the building blocks in the fertilizers
synthesis, and other fundamental molecules.
A better understanding of heterogeneous catalyzed processes would help to design better and more
efficient catalysts but it is hard to achieve because of their high level of complexity. Molecular
dissociation on metal surfaces is usually a multi-step process which can be best investigated through a
joint experimental and theoretical effort.
The comparison of molecular beam experiments with molecular dynamics simulations can help to
improve over the theoretical method used, called density functional theory (DFT), in order to achieve
chemical...

Catalysis is of extreme relevance in the production of everyday materials and plays a central role in
many aspects of our life. On the industrial level, metal based catalysts are widely used to produce
molecular hydrogen, which can be used as fuel, or nitrogen, one of the building blocks in the fertilizers
synthesis, and other fundamental molecules.
A better understanding of heterogeneous catalyzed processes would help to design better and more
efficient catalysts but it is hard to achieve because of their high level of complexity. Molecular
dissociation on metal surfaces is usually a multi-step process which can be best investigated through a
joint experimental and theoretical effort.
The comparison of molecular beam experiments with molecular dynamics simulations can help to
improve over the theoretical method used, called density functional theory (DFT), in order to achieve
chemical accuracy (i.e., errors smaller than 1 kcal/mol) for the reaction studied.
As we show in the research reported in the thesis, being able to accurately compute the dissociation
barriers for methane on metals like nickel and platinum is of great importance in order to make
predictions about the most reactive sites on the surface and possibly, in the future, it can help improving
over industrial catalysts.

Show less

Leiden University Scholarly Publications

View statistics

Documents

In Collections

Semi-empirical approach to the simulation of molecule-surface reaction dynamcis

Funding