Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 10, Issue 2, Pages -Publisher
WILEY
DOI: 10.1002/wcms.1446
Keywords
cluster-continuum; CO2 reduction; mixed implicit; explicit; phase diagrams; Pourbaix diagrams; solvation modeling
Funding
- U.S. National Science Foundation [CBET-1705592, CBET-1653392]
- R. K. Mellon Foundation
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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 H2O oxidation and N-2 reduction. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis
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