Connection between macroscopic kinetic measurables and the degree of rate control
Artikel i vetenskaplig tidskrift, 2017

Catalytic reactions are commonly characterized by measuring reaction orders and apparent activation energies. In the present work, these macroscopic measurables are related to the degree of rate control (χi), which describes how the overall kinetics is influenced by the elementary reactions. The reaction orders are found to be χi-weighted sums over the microscopic rates, derived with respect to pressure. Similarly, the apparent activation energy is shown to be a sum over the individual reaction-energy-barriers, weighted by χi. The results couple macroscopic kinetics to the microscopic scale, which can facilitate analysis of catalytic reaction kinetics.

kinetic modeling

apparent activation energies

Degree of rate control

reaction orders

Författare

Mikkel Jørgensen

Chalmers, Fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Catalysis Science and Technology

2044-4753 (ISSN) 2044-4761 (eISSN)

Vol. 7 4034-4040

Styrkeområden

Nanovetenskap och nanoteknik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1039/c7cy01246b