Electrochemical energy transformation processes : an atomistic perspective
Abstract/Contents
- Abstract
- The upward trend in worldwide energy demand, combined with an increasingly urgent need to attenuate climate change brought about by rising anthropogenic CO2 levels in the atmosphere, drives the search for renewable sources of energy. As the price of electricity from photovoltaics and wind turbines continues to plummet, the prospects of using electrocatalysis to produce fuels and chemicals in a sustainable way become more and more interesting. Unfortunately, current state-of-the-art electrocatalysts are far from efficient enough to make such processes economically feasible, such that the design of new electrocatalysts for energy transformation is a major challenge to science. Thus, a fundamental understanding is likely to be essential to improving the effi- ciency of electrocatalytic processes, which is where density functional theory (DFT) has been invaluable in granting insights into e.g. reaction mechanisms and materials properties. With the recent advances in computing power and understanding of the electrochemical double layer, a fully atomistic, ab initio model of electrochemical reactions is beginning to be tractable. In this Thesis, I employ DFT calculations to study two different directions on the Energy Cycle, which connects low-energy materials to high-energy fuels. The key to a sustainable future is to convert between the two ends efficiently with the input and output of electrical energy. On the right-hand side of the Cycle, I study the fundamental mechanisms involved in discharging a battery, specifically on the anode. As for the left-hand side of the Cycle, I examine CO2 electroreduction to CO and in particular the effects of solvated cations on the reaction kinetics. Finally, I address the challenges in modeling the electrochemical interface with explicit solvent and charged species while capturing the applied potential accurately.
Description
| Type of resource | text |
|---|---|
| Form | electronic; electronic resource; remote |
| Extent | 1 online resource. |
| Publication date | 2017 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Associated with | Chen, Leanne Difei |
|---|---|
| Associated with | Stanford University, Department of Chemistry. |
| Primary advisor | Nørskov, Jens K |
| Thesis advisor | Nørskov, Jens K |
| Thesis advisor | Kanan, Matthew William, 1978- |
| Thesis advisor | Martinez, Todd J. (Todd Joseph), 1968- |
| Advisor | Kanan, Matthew William, 1978- |
| Advisor | Martinez, Todd J. (Todd Joseph), 1968- |
Subjects
| Genre | Theses |
|---|
Bibliographic information
| Statement of responsibility | Leanne Difei Chen. |
|---|---|
| Note | Submitted to the Department of Chemistry. |
| Thesis | Thesis (Ph.D.)--Stanford University, 2017. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2017 by Leanne Difei Chen
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
Also listed in
Loading usage metrics...