| 刘璐,郑成航,高翔.NO在Mn2O3(110)表面吸附的密度泛函理论研究[J].分子催化,2017,31(6):544-552 |
| NO在Mn2O3(110)表面吸附的密度泛函理论研究 |
| Density Functional Theory Study on the Adsorption of NO on Mn2O3 (110) Surface |
| 投稿时间：2017-08-11 修订日期：2017-09-20 |
| DOI： |
| 中文关键词: NO Mn2O3 密度泛函理论 吸附 催化 |
| 英文关键词:NO Mn2O3 density functional theory adsorption catalysis |
| 基金项目:江苏省博士后科研资助计划（1701029A），国家重点研发计划（2017YFB0603200） |
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| 中文摘要: |
| 基于第一性原理密度泛函计算方法研究了NO在Mn2O3（110）面的吸附行为，计算了Mn2O3（110）面吸附NO和O2的吸附构型的结构参数、吸附能和电子结构.结果表明，在Mn2O3（110）表面上，NO倾向于吸附在Mn top位，吸附前后的结构总能变化在-0.61~-1.29 eV之间，NO吸附后Mn吸附位周围的配位结构发生变化，使得Mn的电子向NO转移.进一步研究了吸附O2后的Mn2O3表面再进一步吸附NO的行为，发现了ONOO*结构的形成.NO和O2在表面共吸附形成ONOO*结构时的吸附能（-1.23和-1.39 eV）高于单纯吸附NO时的吸附能，此时Mn的电子向ONOO*结构转移，NO和O2投影态密度的电子峰广泛交叠，说明成键原子之间有强共价键作用. |
| 英文摘要: |
| NO adsorption on Mn2O3(110) surface was studied by first-principle calculations based on density functional theory. The structure parameter, adsorption energy and electronic structure of the adsorption configurations were calculated. It is found that NO is inclined to be adsorbed on the top of Mn ion. The adsorption energy is from -0.61 to -1.29 eV at four sites. After NO adsorption, the coordination structure around Mn ion has changed, and electron transfer has occurred from Mn to NO. NO adsorption on Mn2O3(110) surface with one O2 was further studied. ONOO* structure was formed on Mn2O3(110) surface. The adsorption energy in this condition (-1.23 and -1.39 eV) is higher than that when only NO is adsorbed. In ONOO* structure, the density of states of NO and O2 overlaps with each other, indicating the formation of strong covalent bond between the bonded ions. |
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