ArticleJournal of molecular modeling2023
The reaction of pristine and Rh-doped SnO
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- NOJournal of molecular modeling · 2024Article
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Abstract
contextUsing transition state theory, acetone sensing by pristine and rhodium-doped tin dioxide is discussed. The Evans-Polanyi principle is modified from its original formulation commensurate with the Arrhenius equation to be more suitable for transition state theory. The new formalism for the activation energy replaces enthalpy with Gibbs free energy in the original Evans-Polanyi principle. The new formalism considers reaction entropy, which is not considered previously in Evans-Polanyi principle. Response and response time of interaction of acetone with both pristine and Rh-doped SnO
methodsThe pristine and Rh-doped clusters and their interaction with acetone are simulated using density functional theory at the B3LYP level. 6-311G** and SDD (for heavy atoms) basis sets are used to optimize the structures examined in the present work. Gaussian 09 program and accompanying software performed the current tasks.
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