Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals. Basdogan, Y., Maldonado, A. M., & Keith, J. A. Wiley Interdisciplinary Reviews: Computational Molecular Science, n/a(n/a):e1446, October, 2019. ![Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex 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 H2O oxidation and N2 reduction. This article is categorized under: Structure and Mechanism \textgreater Reaction Mechanisms and Catalysis
@article{basdogan_advances_2019,
title = {Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals},
volume = {n/a},
issn = {1759-0876},
url = {https://doi.org/10.1002/wcms.1446},
doi = {10.1002/wcms.1446},
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 H2O oxidation and N2 reduction. This article is categorized under: Structure and Mechanism {\textgreater} Reaction Mechanisms and Catalysis},
number = {n/a},
urldate = {2019-11-11},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
author = {Basdogan, Yasemin and Maldonado, Alex M. and Keith, John A.},
month = oct,
year = {2019},
keywords = {CO2 reduction, Pourbaix diagrams, cluster–continuum, mixed implicit/explicit, phase diagrams, solvation modeling},
pages = {e1446},
}
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