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Carbon dioxide can be converted into fine chemicals such as methanol and thus, the produced renewable energy can be stored in chemical bonds through reductions. To achieve this, a water enhanced mechanism of CO2 hydrogenation leading to methanol has been designed by applying 1:3 (CO2 + 3H2) extended with a water molecule and a hydronium. The thermodynamic properties of the intermediate species and transition states have been calculated by using the W1U composite method. The energy efficiency of the studied mechanism is 27.1%. By understanding the mechanism, special purpose catalysts can be designed to accelerate carbon dioxide conversion.
Originalsprog | Engelsk |
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Artikelnummer | 137298 |
Tidsskrift | Chemical Physics Letters |
Vol/bind | 746 |
Antal sider | 6 |
ISSN | 0009-2614 |
DOI | |
Status | Udgivet - 2020 |
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