Computational chemistry and the study and design of catalysts

Document Type

Syllabus

Publication Date

1-1-2021

Abstract

Several theoretical and computational chemistry works may yield results that prove useful for a better understanding of phenomena relevant to green chemistry, or may specifically focus on addressing green chemistry issues. This chapter presents an overview of results of this type, considering their various application areas. At the same time, it devotes particular attention to the roles that computationally obtained information may play for an efficient design of catalysts and for a better understanding of catalytic processes. This particular attention is motivated by the fundamental roles of catalysis in the design of ‘greener’ processes, where ‘greener’ may refer to a variety of aspects, such as the use of safer reactants and products, the use of benign solvents, the increase in energy efficiency and other features that make a process more environmentally friendly.

Identifier

85137197266 (Scopus)

ISBN

[9780323851824, 9780128198797]

Publication Title

Green Chemistry and Computational Chemistry Shared Lessons in Sustainability

External Full Text Location

https://doi.org/10.1016/B978-0-12-819879-7.00010-6

First Page

299

Last Page

332

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