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Molecular Simulation Study on the Catalytic Role of Silicon-Doped Graphene in Carbon Dioxide Hydrogenation
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/></div></noscript> <!-- /Yandex.Metrika counter --> <!-- Matomo --> <!-- End Matomo Code --> <title>Molecular Simulation Study on the Catalytic Role of Silicon-Doped Graphene in Carbon Dioxide Hydrogenation</title> <meta name="description" content="Molecular Simulation Study on the Catalytic Role of Silicon-Doped Graphene in Carbon Dioxide Hydrogenation"> <meta name="keywords" content="silicon-doped graphene, CO₂ reduction, DFT, catalysis"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div 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class="card"> <div class="card-body"><strong>Paper Count:</strong> 87402</div> </div> </div> </div> <div class="card publication-listing mt-3 mb-3"> <h5 class="card-header" style="font-size:.9rem">Molecular Simulation Study on the Catalytic Role of Silicon-Doped Graphene in Carbon Dioxide Hydrogenation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Wilmer%20Esteban%20Vallejo%20Narv%C3%A1ez">Wilmer Esteban Vallejo Narváez</a>, <a href="https://publications.waset.org/abstracts/search?q=Serguei%20Fomine"> Serguei Fomine</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The theoretical investigation of Si-doped graphene nanoflakes (NFs) was conducted to understand their catalytic impact on CO₂ reduction using molecular hydrogen at the Density Functional Theory (DFT) level. The introduction of silicon by substituting carbon induces defects in the NF structure, resulting in a polyradical ground state. This silicon defect significantly boosts reactivity towards substrates, making Si-doped graphene NFs more catalytically active in CO₂ reduction to formic acid compared to silicene. Notably, Si-doped graphene demonstrates a preference for formic acid over carbon monoxide, mirroring the behavior of silicene. Furthermore, investigations into formic acid-to-formaldehyde and formaldehyde-to-methanol conversions reveal instances where Si-doped graphene outperforms silicene in terms of efficacy. In the final reduction step, the methanol-to-methane reaction unfolds in four stages, with the rate-determining step involving hydrogen transfer from silicon to methyl. Notably, the activation energy for this step is lower in Si-doped graphene compared to silicene. Consequently, Si-doped graphene NFs emerge as superior catalysts with lower activation energies overall. Remarkably, throughout these catalytic processes, Si-doped graphene maintains environmental stability, further highlighting its enhanced catalytic activity without compromising graphene's inherent stability. <iframe src="https://publications.waset.org/abstracts/181620.pdf" style="width:100%; height:400px;" frameborder="0"></iframe> <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=silicon-doped%20graphene" title="silicon-doped graphene">silicon-doped graphene</a>, <a href="https://publications.waset.org/abstracts/search?q=CO%E2%82%82%20reduction" title=" CO₂ reduction"> CO₂ reduction</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=catalysis" title=" catalysis"> catalysis</a> </p> <a href="https://publications.waset.org/abstracts/181620/molecular-simulation-study-on-the-catalytic-role-of-silicon-doped-graphene-in-carbon-dioxide-hydrogenation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/181620.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">54</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational 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