Theoretical investigations into thermal and electrocatalytic conversion of carbon dioxide
Abstract/Contents
- Abstract
- The growing computing power has made computational catalysis an attractive field for high-throughput material screening and rational catalysts design. This thesis explores recent advances in adopting atomic simulations to provide insights and shed light on catalytic processes, which could further aid the design of catalytic materials. The reaction focused in this work is carbon dioxide conversion, which is essentially the reverse process of carbon dioxide emission. This process could alleviate the environmental challenges by converting the emitted carbon dioxide back to useful fuels and chemicals. In this work, we discuss two kinds of conversion, the thermal chemical conversion and electrochemical conversion. To investigate the catalytic systems of interest, we mainly focus on establishing microkinetic models based on the mechanistic understanding of the reactions. While atomic simulations enable us to obtain microscopic information of catalytic materials, what are observed in reality, however, are the macroscopic properties such as turnover frequencies. And microkinetic model bridges this gap. With atomic properties as input, it outputs materials' catalytic activities, which could be directly correlated to experimental observations.
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 | 2018; ©2018 |
| Publication date | 2018; 2018 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Author | Liu, Xinyan |
|---|---|
| Degree supervisor | Noerskov, Jens |
| Thesis advisor | Noerskov, Jens |
| Thesis advisor | Chan, Ka Wing Karen |
| Thesis advisor | Jaramillo, Thomas Francisco |
| Degree committee member | Noerskov, Jens |
| Degree committee member | Chan, Ka Wing Karen |
| Degree committee member | Jaramillo, Thomas Francisco |
| Associated with | Stanford University, Department of Chemical Engineering. |
Subjects
| Genre | Theses |
|---|---|
| Genre | Text |
Bibliographic information
| Statement of responsibility | Xinyan Liu. |
|---|---|
| Note | Submitted to the Department of Chemical Engineering. |
| Thesis | Thesis Ph.D. Stanford University 2018. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2018 by Xinyan Liu
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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