过渡金属改性铈基材料电子结构及储放氧机理研究
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摘要
近年来,机动车产量与保有量的迅猛增长,给大气环境带来了巨大压力。我国相继出台了日益严格的排放法规,控制机动车污染物排放,对尾气净化催化剂提出了更高要求。铈基材料具有优异的储放氧性能和催化活性,可提高贵金属的污染物净化效率。研究发现,过渡金属改性可明显提高铈基材料性能,但机理不明。据此,本文通过基于密度泛函理论的第一性原理方法,研究了过渡金属改性铈基材料的电子结构及储放氧机理,为开发高性能铈基储放氧材料提供基础数据和理论支撑。
通过密度泛函理论与Hubbard U模型相结合,研究CeO2的储放氧机理。结果表明:在释放氧过程中,体系产生氧空位缺陷。氧离子遗留在空位中的补偿电子,被近邻Ce 4f能带捕获。在强相关效应的作用下,4f能带发生裂分,4f电子强烈局域在Ce~(4+)上,发生Ce~(4+)→Ce~(3+)的还原反应;反之,氧气储存是氧气释放的逆过程。在氧分压调变过程中,氧空位的产生与消失是表象,Ce 4f电子“局域-离域”的可逆变换是本质。
通过DFT+U及其改进方法,研究FeO、NiO 3d电子的晶体场裂分机理。结果表明:通过占据态初始值设定,配位场对称性微扰等改进方法,实现了对FeO、NiO带隙的预测。在Hubbard U模型作用下,Fe 3d电子的t2g能带发生裂分,是FeO绝缘体特征的内因;Ni 3d电子的t2g被完全占据,是NiO带隙较大的内因。
通过Hubbard U模型,同时处理Fe 3d、Ni 3d电子和Ce 4f电子,研究了Fe、Ni改性铈基材料的储放氧性能及机理。按照储放氧性能高低排序为Ce_(0.97)Ni_(0.03)O_2>Ce_(0.97)Fe_(0.03)O_2>CeO_2。对于Fe改性铈基材料,通过Fe 3d-Ce 4f相互作用,降低了Ce 4f能带裂分需要的能量,Ce被还原为+3价;对于Ni改性铈基材料,通过引入比Ce 4f能量更低的Ni 3d带隙态,降低了体系接受额外电子的能量,Ni被还原为+2价。Fe、Ni通过不同方式,修饰铈基材料电子结构;基于不同掺杂效应,降低接受额外电子的能带能量,调变了铈基材料的储放氧机理,使储放氧性能获得不同程度的提高。
Recently, for the drastic increase of the automotive, the huge quantity of exhausts makes the atmosphere environment worse than before. According to the strict regular, there are many challenges for the clarify catalysts. Transition metal has an impressed effect on the development of the oxygen storage capacity and catalysis activity. Unfortunately, there is no clear mechanism for such system. The ab initio density function theory has been employed to study the electronic structure and oxygen storage mechanism on the transition metal doped ceria-based materials.
Based on the combination of density function theory and Hubbard U model, an unlinear core corrected ultra soft pseudopotential has been used. During the oxygen release process, there are two extra electrons left by the removing of the neutral oxygen, which has been totally localized on the nearest neighborhood of the oxygen vacancy. According to the strong correlation effect, the Ce 4f band has been spited by the electron occupation. On the other hand, oxygen storage is the reverse process of release. During the oscillation of the oxygen partial pressure, the formation and accommodation of oxygen vacancy result in the occupation and unoccupation of Ce 4f bands.
For FeO and NiO, the modified DFT+U methods have been employed to study the spin split mechanism of 3d electrons. Through changing the initial occupation state of 3d and the symmetry distortion of local structures, the t2g state of Fe 3d have been totally splited, which predicts that FeO is insulator.
For Fe, Ni doped ceria-based materials, Hubbard U model has been used to deal with Fe 3d, Ni 3d and Ce 4f. For iron dopant, there is a strong Fe 3d-Ce 4f interaction due to the combination of Fe 3d and Ce 4f in the conduct band, which lower the oxygen formation energy and promote the oxygen release process. On the other hand, Ni dopant induced a gap state between the O 2p and Ce 4f, which means that Ni will be reduced through the oxygen release process instead of Ce. Although there are different dopants effect in details, generally a lower energy level than the empty Ce4f band to accommodate the extra electron would be the basic mechanism for the increased redox ability.
通过密度泛函理论与Hubbard U模型相结合,研究CeO2的储放氧机理。结果表明:在释放氧过程中,体系产生氧空位缺陷。氧离子遗留在空位中的补偿电子,被近邻Ce 4f能带捕获。在强相关效应的作用下,4f能带发生裂分,4f电子强烈局域在Ce~(4+)上,发生Ce~(4+)→Ce~(3+)的还原反应;反之,氧气储存是氧气释放的逆过程。在氧分压调变过程中,氧空位的产生与消失是表象,Ce 4f电子“局域-离域”的可逆变换是本质。
通过DFT+U及其改进方法,研究FeO、NiO 3d电子的晶体场裂分机理。结果表明:通过占据态初始值设定,配位场对称性微扰等改进方法,实现了对FeO、NiO带隙的预测。在Hubbard U模型作用下,Fe 3d电子的t2g能带发生裂分,是FeO绝缘体特征的内因;Ni 3d电子的t2g被完全占据,是NiO带隙较大的内因。
通过Hubbard U模型,同时处理Fe 3d、Ni 3d电子和Ce 4f电子,研究了Fe、Ni改性铈基材料的储放氧性能及机理。按照储放氧性能高低排序为Ce_(0.97)Ni_(0.03)O_2>Ce_(0.97)Fe_(0.03)O_2>CeO_2。对于Fe改性铈基材料,通过Fe 3d-Ce 4f相互作用,降低了Ce 4f能带裂分需要的能量,Ce被还原为+3价;对于Ni改性铈基材料,通过引入比Ce 4f能量更低的Ni 3d带隙态,降低了体系接受额外电子的能量,Ni被还原为+2价。Fe、Ni通过不同方式,修饰铈基材料电子结构;基于不同掺杂效应,降低接受额外电子的能带能量,调变了铈基材料的储放氧机理,使储放氧性能获得不同程度的提高。
Recently, for the drastic increase of the automotive, the huge quantity of exhausts makes the atmosphere environment worse than before. According to the strict regular, there are many challenges for the clarify catalysts. Transition metal has an impressed effect on the development of the oxygen storage capacity and catalysis activity. Unfortunately, there is no clear mechanism for such system. The ab initio density function theory has been employed to study the electronic structure and oxygen storage mechanism on the transition metal doped ceria-based materials.
Based on the combination of density function theory and Hubbard U model, an unlinear core corrected ultra soft pseudopotential has been used. During the oxygen release process, there are two extra electrons left by the removing of the neutral oxygen, which has been totally localized on the nearest neighborhood of the oxygen vacancy. According to the strong correlation effect, the Ce 4f band has been spited by the electron occupation. On the other hand, oxygen storage is the reverse process of release. During the oscillation of the oxygen partial pressure, the formation and accommodation of oxygen vacancy result in the occupation and unoccupation of Ce 4f bands.
For FeO and NiO, the modified DFT+U methods have been employed to study the spin split mechanism of 3d electrons. Through changing the initial occupation state of 3d and the symmetry distortion of local structures, the t2g state of Fe 3d have been totally splited, which predicts that FeO is insulator.
For Fe, Ni doped ceria-based materials, Hubbard U model has been used to deal with Fe 3d, Ni 3d and Ce 4f. For iron dopant, there is a strong Fe 3d-Ce 4f interaction due to the combination of Fe 3d and Ce 4f in the conduct band, which lower the oxygen formation energy and promote the oxygen release process. On the other hand, Ni dopant induced a gap state between the O 2p and Ce 4f, which means that Ni will be reduced through the oxygen release process instead of Ce. Although there are different dopants effect in details, generally a lower energy level than the empty Ce4f band to accommodate the extra electron would be the basic mechanism for the increased redox ability.
引文
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