A high performance catalyst for methane conversion to methanol: graphene supported single atom Co.
A high performance catalyst for methane conversion to methanol: graphene supported single atom Co.
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DOI：
10.1039/c7cc08713f
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发表时间：
2018-02
影响因子：
4.9
通讯作者：
Jinyun Yuan;Wenhua Zhang;Xingxing Li;Jinlong Yang
中科院分区：
文献类型：
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作者：
Jinyun Yuan;Wenhua Zhang;Xingxing Li;Jinlong Yang
利用第一性原理计算，我们展示了在单原子共嵌石墨烯（Gr）催化剂上，以N2O作为o给体分子，甲烷直接氧化为甲醇的两步反应机理。碳氢活化是限速步骤。预测该催化剂在温和条件下具有较高的反应活性和选择性。
Employing first principles calculations, we show a two-step reaction mechanism for direct methane oxidation to methanol over a single atom Co-embedded graphene (Gr) catalyst, with N2O as the O-donor molecule. C-H activation is the rate-limiting step. The high reaction activity and selectivity under mild conditions were predicted for this catalyst.