Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
J Mol Graph Model. 2018 Oct;85:323-330. doi: 10.1016/j.jmgm.2018.09.012. Epub 2018 Sep 25.
Density functional theory calculations are performed to compare catalytic oxidation of CO molecule over Al- and P-embedded hexagonal boron nitride nanosheet (h-BN). It is found that the Al and P adatom can be stably anchored on the boron-vacancy site of h-BN, as evidenced by a relatively large adsorption energy and charge-transfer value. According to our findings, the oxidation of CO over these surfaces proceeds via the Langmuir-Hinshelwood mechanism, followed by the elimination of the remaining atomic O by another CO molecule. Meanwhile, the stronger adsorption of O than CO avoids poisoning of the active site of both surfaces. The results of the present study indicate that Al-doped h-BN exhibits higher catalytic activity for CO oxidation than P-doped one, which may provide a valuable guidance on design metal-free catalysts to remove toxic CO molecules.
采用密度泛函理论计算方法比较了 CO 在嵌入 Al 和 P 的六方氮化硼纳米片（h-BN）上的催化氧化反应。研究发现，Al 和 P 原子可以稳定地锚定在 h-BN 的空位硼原子上，这可以从相对较大的吸附能和电荷转移值得到证明。根据我们的研究结果，这些表面上的 CO 氧化反应通过 Langmuir-Hinshelwood 机制进行，然后由另一个 CO 分子去除剩余的原子 O。同时，O 的吸附比 CO 强，避免了两个表面活性位的中毒。本研究的结果表明，Al 掺杂 h-BN 对 CO 氧化具有比 P 掺杂更高的催化活性，这可能为设计无金属催化剂以去除有毒 CO 分子提供有价值的指导。
