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| 铈和铂掺杂钙钛矿催化剂的第一性原理研究 |
| First-Principles Study of Pt- and Ce-doped CaTiO3 Catalyst |
| 投稿时间：2019-03-30 |
| DOI： |
| 中文关键词: 催化化学 掺杂 铈 铂 钙钛矿 第一性原理计算 吸附能 |
| 英文关键词: catalytic chemistry doped Ce Pt perovskite first principles caculations adsorption energy |
| 基金项目:国家自然科学基金(21878257, 51402209, 21276220)、山西省基础研究项目(201601D102020, 201701D221083)、山西省重点研发计划项目 (201603D121017, 201803D421079, 201803D31042)、山西省高校科技创新研究项目(2016124) |
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| 中文摘要: |
| 用醇盐法制备了铈和铂元素掺杂的钙钛矿催化材料。用扫描电子显微镜(SEM)、X射线衍射(XRD)和透射电子显微镜(TEM)对材料进行了表征。结果表明，催化材料颗粒均匀，直径约30 nm，以钙钛矿(CaTiO3)和烧绿石(Ca2Ti2O6)共存，铈和铂元素分散均匀并形成掺杂的固溶体结构。构建了Pt(111)和铂铈原子替代钛原子的钙钛矿掺杂模型，并采用基于密度泛函理论的第一性原理对CaTixPtyCezO3材料的形成能、态密度和吸附性能进行了对比研究。结果表明，CaTi0.9Pt0.05Ce0.05O3对NH3的吸附能与Pt(111)最接近，掺杂使体系吸附能降低，有利于氨氧化催化的吸附和脱附。 |
| 英文摘要: |
| Pt- and Ce-doped CaTiO3 catalytic materials were prepared by the alkoxide method，and then they were characterized in detail by using SEM, XRD and TEM. The results showed that the particles of the catalytic materials were uniform with a diameter of about 30 nm and co-existed in the state of perovskite (CaTiO3) and pyrochlore (Ca2Ti2O6). Ce and Pt were dispersed evenly, forming a doped solid solution structure. A perovskite doping model was constructed in which titanium atom had been replaced by Pt(111), platinum and cerium atom. Furthermore, the formation energy, state density and adsorption energy of NH3 on CaTixPtyCezO3 were calculated by means of the first principles based on the density functional theory. The results show that the adsorption energy of NH3 on CaTi0.9Pt0.05Ce0.05O3 is the closest to that on Pt(111). Doped perovskite can lower the adsorption energy of the system, which will facilitate the adsorption and desorption of ammonia oxidation catalysis. |
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