Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-08-04 , DOI: 10.1016/j.cplett.2018.08.006 Mehdi D. Esrafili
The catalytic reduction of N2O on a single Si or P atom incorporated nitrogen-doped graphene (SiN4-Gr/PN4-Gr) is investigated by means of DFT calculations. It is found that for both surfaces, the dopant atom prefers to reside in the divacancy site. The N2O reduction by CO molecule over these surfaces proceeds via a two-step mechanism: (a) N2O → N2 + O∗, and (b) O∗ + CO → CO2. Our results indicate that the catalytic activity of SiN4-Gr is higher than that of PN4-Gr, due to the more favorable orbital interaction between CO molecule and Si atom in the corresponding transition state.
中文翻译:
掺氮掺杂石墨烯的单个Si或P原子上的N 2 O + CO反应:对比DFT研究
通过DFT计算研究了在掺有氮的石墨烯(SiN 4 -Gr / PN 4 -Gr)中掺入单个Si或P原子的N 2 O的催化还原作用。发现对于两个表面,掺杂原子更倾向于驻留在空位位点。在这些表面上通过CO分子进行的N 2 O还原通过两步机制进行:(a)N 2 O→N 2 + O ∗,和(b)O ∗ + CO→CO 2。我们的结果表明,SiN 4 -Gr的催化活性高于PN 4 -Gr,这是由于在相应的过渡态下CO分子与Si原子之间的轨道相互作用更有利。