Capitalistic Chemistry.
1Department of Physics, AlbaNova University Center, Stockholm University, 106 91 Stockholm, Sweden.
Summary
This study introduces a business analogy for chemical reactions, viewing rehybridization as investment and bond strength as proceeds. This approach predicts reaction favorability by linking excitation energy to interaction strength.
Area of Science:
- Chemistry
- Surface Science
- Catalysis
Background:
- Bond strength is crucial for modeling reactive chemistry, impacting catalysis and surface science.
- Adsorbate-surface interaction strength influences activity, selectivity, and stability of reaction intermediates.
Purpose of the Study:
- Introduce a novel business analogy to understand chemical reactions and bond formation.
- Develop a predictive model for reaction favorability based on electronic and geometrical preparation.
- Rationalize observed binding modes and structural changes in chemisorbed systems.
Main Methods:
- Conceptualizing rehybridization as 'investment' and bond formation as 'proceeds'.
- Relating bond strength prediction to the energy of electronic excitations.
- Applying the concept to analyze surface binding and chemisorption energies.
Main Results:
- The business analogy effectively models chemical reactions, with exothermicity as 'profit'.
- Predictive power demonstrated by linking excitation energy (investment) to interaction strength.
- Successfully rationalized binding modes and structural changes in weakly chemisorbed systems.
Conclusions:
- The proposed analogy provides a simple yet powerful framework for understanding chemical reactivity.
- The approach aids in predicting favored reactions and bonding configurations.
- Justifies the use of small metal clusters for correcting chemisorption energies in density functional theory (DFT) calculations.
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