CORDIS Project
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This project explores the quantum nuclear effects of hydrogen atoms on material surfaces, aiming to improve the understanding of chemical reactions involving hydrogen. It employs advanced computational techniques to simulate these effects, which are crucial for catalysis and energy applications.
The making and breaking of bonds involving hydrogen atoms at the surfaces of materials plays a major role in nature.
For example, the formation and activation of C-H, N-H, and O-H bonds lies at the heart of heterogeneous catalysis and is no less important to other disciplines such as electrochemistry and astrophysics, not to mention the widely discussed “hydrogen economy” of the future.
When dealing with hydrogen, quantum nuclear effects - tunnelling and quantum delocalization - can be significa…
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