The role of atomic carbon in directing electrochemical CO(2) reduction to multicarbon products
| Autor: | Hong-Jie Peng, Philomena Schlexer Lamoureux, Xinyan Liu, Michael T. Tang, Frank Abild-Pedersen, Michal Bajdich |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Reaction mechanism
Renewable Energy Sustainability and the Environment Chemistry chemistry.chemical_element Electrochemistry Pollution Chemical synthesis Combinatorial chemistry Copper Catalysis chemistry.chemical_compound Nuclear Energy and Engineering Environmental Chemistry Density functional theory Atomic carbon Selectivity |
| Zdroj: | Energy & Environmental Science. 14:473-482 |
| ISSN: | 1754-5706 1754-5692 |
| Popis: | Electrochemical reduction of carbon-dioxide/carbon-monoxide (CO(2)R) to fuels and chemicals presents an attractive approach for sustainable chemical synthesis, but it also poses a serious challenge in catalysis. Understanding the key aspects that guide CO(2)R towards value-added multicarbon (C2+) products is imperative in designing an efficient catalyst. Herein, we identify the critical steps toward C2 products on copper through a combination of energetics from density functional theory and micro-kinetic modeling. We elucidate the importance of atomic carbon in directing C2+ selectivity and how it introduces surface structural sensitivity on copper catalysts. This insight enables us to propose two simple thermodynamic descriptors that effectively identify C2+ selectivity on metal catalysts beyond copper and hence it defines an intelligible protocol to screen for materials that selectively catalyze CO(2) to C2+ products. |
| Databáze: | OpenAIRE |
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