Integrated data-scientific approaches for improved simulations of heterogeneous catalytic reactions
Abstract/Contents
- Abstract
- Many interconnected problems underlie the search for new materials for producing renewable fuels. This work studies three such problems: the computational simulation of catalytic materials to predict their activity in reducing CO2 to fuels, the meaning-preserving integration of scientific knowledge represented in differing models produced by different scientists, and the data-driven improvement of exchange functionals for Density Functional Theory (DFT), the primary tool for computational materials chemistry. Solutions to these problems mutually support each other: integration of computational chemistry databases requires a variety of DFT models to be produced as starting material, the data-driven exchange functional development is accelerated by technology that combines multiple datasets in a secure way (and the data-sharing culture that this technology promotes, more generally), and the DFT predictions can provide more value to experimentalists searching for better catalysts when their underlying functionals have been optimized for surface chemistry.
Description
| Type of resource | text |
|---|---|
| Form | electronic resource; remote; computer; online resource |
| Extent | 1 online resource. |
| Place | California |
| Place | [Stanford, California] |
| Publisher | [Stanford University] |
| Copyright date | 2021; ©2021 |
| Publication date | 2021; 2021 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Author | Brown, Kristopher Stephen |
|---|---|
| Degree supervisor | Jaramillo, Thomas Francisco |
| Degree supervisor | Noerskov, Jens |
| Thesis advisor | Jaramillo, Thomas Francisco |
| Thesis advisor | Noerskov, Jens |
| Thesis advisor | Reed, Evan J |
| Degree committee member | Reed, Evan J |
| Associated with | Stanford University, Department of Chemical Engineering |
Subjects
| Genre | Theses |
|---|---|
| Genre | Text |
Bibliographic information
| Statement of responsibility | Kristopher Stephen Brown. |
|---|---|
| Note | Submitted to the Department of Chemical Engineering. |
| Thesis | Thesis Ph.D. Stanford University 2021. |
| Location | https://purl.stanford.edu/tf713ft9354 |
Access conditions
- Copyright
- © 2021 by Kristopher Stephen Brown
- License
- This work is licensed under a Creative Commons Attribution 3.0 Unported license (CC BY).
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