Teaching reaction kinetics through isomerization cases with the basis of density‐functional calculations

Abstract

The fundamental mechanism of biochemistry lies on the reaction kinetics, which is determined by the reaction pathways. Interestingly, the reaction pathway is a challenging concept for undergraduate students. Experimentally, it is difficult to observe, and theoretically, it requires some degree of physics knowledge, namely statistical and quantum mechanics. However, students can utilize computational methods to study the reaction kinetics without paying too much attention but not wholly neglecting the comprehension of physics. We hereby provided an approach to study the reaction kinetics based on density‐functional calculations. We particularized the study of the isomerization case involving five molecules at three different temperatures and emphasized the importance of the transition state in the study of reaction kinetics. The results we presented were in good agreement with the experiments and provided useful insights to assist students in the application of their knowledge into their research.

A theoretical study on the mechanism of conversion of C3H8 and CO2 to C3H6 and HCOOH by M4–B24N28 catalysis

“…47 The transition state (TS) was determined by the climbing-image nudged elastic band (CI-NEB) method. 48 By the vibration analysis, there was only one virtual frequency to confirm the transition state (TS). The energy of eqn (1)-( 3) is the total electron energy calculated by DFT.…”

Size-dependence of fullerene-like confinement in catalytic methanol cracking

“…Through the vibrational analysis, the TSs were identified with one imaginary frequency. The energy of eqn ( 1)-( 3) is the total electron energy calculated by DFT 27 The formation energy (E form ) is calculated according to the following formula:…”

The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C

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