The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: 129(11), P. 5287 - 5300
Published: March 5, 2025
The concept of "bond strength" is essence for modeling every kind reactive chemistry. Particularly within the field catalysis and surface science, interaction strength adsorbates to surfaces affects activity, selectivity, stability intermediates transition states. Here, we introduce a simple approach chemical reactions through an analogy with business. We regard rehybridization as investment molecule makes prepare its electronic geometrical structure form new bonds. resulting bond total proceeds from formation, difference (exothermicity) profit. predictive power lies in fact that any change formation requires involvement specific excited Thus, knowledge energy needed this excitation (investment) one can predict whether reaction or bonding mode will be favored. apply rationalize observed binding modes at often large structural changes even "weakly" chemisorbed systems finally justify using small metal clusters correct chemisorption energies periodic DFT calculations.
Language: Английский