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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K
A critical step toward the rational design of new catalysts that achieve selective and efficient reduction of CO(2) to specific hydrocarbons and oxygenates is to determine the detailed reaction mechanism including kinetics and product selectivity as a function of pH and applied potential for known s...
में बचाया:
| में प्रकाशित: | Proc Natl Acad Sci U S A |
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| मुख्य लेखकों: | , , |
| स्वरूप: | Artigo |
| भाषा: | Inglês |
| प्रकाशित: |
National Academy of Sciences
2017
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| विषय: | |
| ऑनलाइन पहुंच: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5338443/ https://ncbi.nlm.nih.gov/pubmed/28167767 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1612106114 |
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