Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals. (17th October 2019)

• Record Type: Journal Article
• Authors: Basdogan, Yasemin; Maldonado, Alex M.; Keith, John A.
• Is Part Of: Wiley interdisciplinary reviews. Volume 10:Number 2(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-10-17
• Subjects: cluster–continuum -- CO2 reduction -- mixed implicit/explicit -- phase diagrams -- Pourbaix diagrams -- solvation modeling; Chemistry, Physical and theoretical -- Periodicals; Cheminformatics -- Periodicals; Biochemistry -- Periodicals; 541.220285
• DOI: 10.1002/wcms.1446
• Languages: English
• ISSNs: 1759-0876

Abstract

Abstract: We provide a critical overview of progress and challenges in computationally modeling multistep reaction mechanisms relevant for catalysis and electrocatalysis. We first discuss how the chemical and materials space of energetically efficient catalysis can be explored with computational chemistry. Since reactions for renewable energy catalysis can involve acid–base chemistry and/or ions under aqueous conditions, we then summarize how solvation can be modeled with quantum chemistry schemes using implicit, mixed implicit/explicit, and fully explicit solvation modeling. We will discuss the insights (and limitations) of these solvation models primarily through the scope of understanding CO2 reduction reaction mechanisms, but these will also be applicable for future work elucidating other reaction mechanisms of critical importance for human sustainability such as H2 O oxidation and N2 reduction. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Abstract : Molecular solvation treated by different modeling approaches.