Reduction of NO on chemically doped, metal-free graphene
Reduction of NO on chemically doped, metal-free graphene
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DOI：
10.1016/j.cartre.2021.100111
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发表时间：
2021-10
期刊：
影响因子：
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通讯作者：
R. A. Lawrence;N. Gante;M. Sacchi
中科院分区：
文献类型：
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作者：
R. A. Lawrence;N. Gante;M. Sacchi
采用密度泛函理论（DFT）研究了NO在无金属石墨烯上的解离。探讨了硼、氮杂原子取代对单空位活性的影响。虽然掺杂不影响NO化学吸附势垒，但发现解离步骤（势垒高度为260 meV）被B激活（势垒降低至4 meV），但被N（高达2.42 eV）失活。除了掺杂剂的性质之外，杂原子相对于单个空位位点的位置对石墨烯的反应性具有甚至更强的影响，将解离的势垒降低了四倍。
The dissociation of NO on metal-free graphene was studied using density functional theory (DFT). The effect of heteroatomic substitution of boron and nitrogen on the activity of the single vacancy was explored. While the doping did not affect the NO chemisorption barrier, it was found that the dissociation step (with a barrier height of 260 meV) was activated by B (reducing the barrier down to 4 meV) but deactivated by N (up to 2.42 eV). In addition to the nature of the dopant, the location of the heteroatom with respect to the single vacancy site had an even stronger influence on the reactivity of graphene, reducing the barrier for dissociation fourfold.