Industrial Catalysis, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, PR China.
Phys Chem Chem Phys. 2011 Jul 21;13(27):12472-7. doi: 10.1039/c1cp20694j. Epub 2011 Jun 9.
To find an effective strategy for the capture and decomposition of nitrous oxide (N(2)O) is very important in order to protect the ozone layer and control the effects of global warming. Based on first-principles calculations, such a strategy is proposed by the systemic study of N(2)O interaction with pristine and Al (or Ga)-doped graphene, and N(2)O dissociation on the surface of Al (or Ga)-doped graphene in an applied electric field. The calculated adsorption energy value shows the N(2)O molecule more firmly adsorbs on the surface of Al (or Ga)-doped graphene than that of pristine graphene, deriving from a stronger covalent bond between the N(2)O molecule and the Al (or Ga) atom. Furthermore, our study suggests that N(2)O molecules can be easily decomposed to N(2) and O(2) with the appropriate electric field, which reveals that Al-doped graphene may be a new candidate for control of N(2)O.
为了保护臭氧层和控制全球变暖的影响，找到一种有效捕获和分解一氧化二氮（N2O）的策略非常重要。基于第一性原理计算，通过对 N2O 与原始和 Al（或 Ga）掺杂石墨烯的相互作用以及在电场作用下 Al（或 Ga）掺杂石墨烯表面上的 N2O 离解的系统研究，提出了这样一种策略。计算的吸附能值表明，N2O 分子比原始石墨烯更牢固地吸附在 Al（或 Ga）掺杂石墨烯表面上，这是由于 N2O 分子与 Al（或 Ga）原子之间形成了更强的共价键。此外，我们的研究表明，N2O 分子可以在适当的电场下很容易地分解为 N2 和 O2，这表明 Al 掺杂石墨烯可能是控制 N2O 的新候选材料。
