氧化物催化剂结构与性能调控的研究
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摘要
世界经济的高速发展和人口数量的急剧增长带来了巨大的能源需求,是21世纪人类面临的重大挑战。传统的化石能源不仅储量有限,而且容易造成环境污染,不能满足新世纪发展的需求,因此开发利用洁净、无碳、可再生的新能源已成为世界能源可持续发展战略的重点。太阳能是一种洁净、无碳的自然资源,且取之不尽用之不竭,是一种非常具有潜力的新能源。利用光化学电池(PEC)分解水制氢不仅能对太阳能进行有效地转换和存储,也为构建无碳、洁净的新型能源体系提供了基础。一个合适的光电极材料需要具有廉价、无毒、光吸收效率高以及优异的表面反应活性等特点。但目前的研究中尚未发现任何材料能符合光电极材料的所有要求,这严重地制约了光化学电池分解水制氢的实际应用,因此各种针对性的材料改性成为光电极材料研究的重点。Ti、 Co、Ni等过渡金属氧化物因廉价、稳定、具有合适的能带结构、易于控制形貌等优势成为水分解催化剂的首选。本论文利用线性扫描伏安法(LSV)、循环伏安法(CV)和交流阻抗谱(EIS)等电化学方法,结合扫描电子显微镜、X射线衍射(XRD)、X射线光电子能谱(XPS)和同步辐射X射线吸收精细结构谱学(XAFS)等结构探测手段以及密度泛函理论方法(DFT),实验结果结合理论计算,从体相掺杂对材料光响应活性的调控、操纵表面原子结构对催化性能的调控,以及电解液环境对材料性能影响三个方面,由内而外研究了TiO2、Co3O4等过渡金属氧化物催化剂的电子结构、原子结构和性能的调控机制。
本论文主要包括以下内容：
1.P体相掺杂TiO2光吸收性能调控的研究
运用密度泛函第一性原理计算方法,研究了P阳离子掺杂对锐钛矿相TiO2的原子结构和电子结构的影响。结合能的计算表明P倾向于占据TiO2品格中阳离子的位置。可见光最大吸收对应的P的最佳掺杂浓度为0.7%。在掺杂浓度为0.7%时,Ti02光吸收禁带宽度与本征禁带宽度相比降低了0.30eV。然而,当掺杂浓度高于0.7%时,禁带宽度降低的幅值反而减小。理论汁算的结果表明半导体可见光吸收效率依赖于杂质掺杂浓度,该结果解释了实验上观察到的掺杂之后导致吸收“红移”和“蓝移”的现象。该工作对指导非金属掺杂调控Ti02可见光吸收提供了理论指导。
2. NixCo3-xO4表面结构和性能调控的影响
采用氨蒸发法和水热法制备了不同浓度Ni掺杂的CO3O4纳米线阵列催化剂,利用电化学方法和同步辐射XAFS技术研究了NiXCo3_xO4产氧催化剂在不同电场激发下原子和电子结构调整和性能变化规律。循环伏安结果表明样品受电场激发后,催化性能明显提高。XAFS结果显示受激之前Ni主要占据C0304体相八面体的位置,受激之后Ni在电场的作用下向催化剂表面迁移并占据表面四面体的位置。XPS结果也证实受激之后表面Ni含量升高。第一性原理计算结果发现Ni在体相占据六配位的位置的结合能最低,而在表面占据四配位的结合能最低。该工作为进一步调控和构建高效稳定的C0304基催化剂提供了实验基础和理论依据。
3.溶液环境对C0304产氧性能影响的研究
采用氨蒸发诱导生长法和水热法等自生长方法制备了一维纳米线结构的尖晶石型C0304阵列。在不同pH值电解液中测试催化性能发现,pH<13时,催化电流密度急剧下降,并在0.8-1.2V电压区间出现电流平台。Tafel结果显示在低电流密度区C0304的反应机理一致,但在高电流密度时,反应的决速步由电荷转移步骤变为传质过程控制。交流阻抗谱的结果表明反应的最大电阻在于传质过程。向溶液中引入强对流,低pH时的电流平台消失并随着搅拌速度增加表现出电流密度增长。当搅拌速度为1000rpm时,pH=11的扩散层厚度被压缩为自然对流下的四分之一,电流密度也相应提高了4-5倍,表明C0304在近中性的环境下依然可以表现出好的催化性能。该工作为光化学电池在多种工作环境下维持分解水的高性能提供了定量支持。
4.同步辐射XAFS技术在古陶瓷研究中的应用
采用荧光测试模式采集了一系列古陶瓷样品的XANES谱来研究中国古陶瓷的呈色机制。分析宋代汝瓷发现,Fe是古代汝瓷的主要着色元素,瓷釉中Fe的价态与煅烧温度和瓷釉的颜色相关。研究了一系列以Fe为主着色元素的古陶瓷样品。结果表明不同瓷釉的釉色与着色元素Fe的化合价及Fe2+和Fe3’的比例相关。对汝瓷而言,Fe2+/Fe3+比例越高,瓷釉颜色偏青；Fe2+/Fe3+比例越低,瓷釉颜色偏黄。当釉中Fe3+含量非常高时,瓷釉呈棕褐色。该研究结果为研究古代陶瓷的烧制工艺提供了重要的参考依据。
The supply of secure, clean, sustainable energy is arguably the most important scientific and technical challenge facing humanity in the21st century. The utilization of solar energy to replace fossil fuels is a promising method for meeting the growing global energy demands and solving the current environmental problem, which is significant for the sustainable development of China's future economic strategy. The most attractive approach to solar energy conversion and storge is using photoelectrochemical cells (PEC) to split water into hydrogen and oxygen. TiO2was a proper candidate for photoelectrodes due to inexpensive, stable and nontoxic. However, the large intrinsic band gap of TiO2allows only the absorption of ultraviolet light but prohibits the effective absorption of visible light. Meanwhile, the electrochemical activities of conventional semiconductor photoelectrode materials are generally low, which seriously affect the energy conversion efficiency of the photo induced water splitting. This dissertation presents a comprehensive investigation of the relationship between electronic structure and photochemical/electrochemical properties of TiO2anode and Co3O4-based catalysts by using the density functional theory (DFT), linear sweep voltammetry (LSV), cyclic voltammetry (CV), electrochemical impedanc spectroscopy (EIS), electron microscope, X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS) analysis methods.
The main content in this dissertation is as follows:
1. Structural and Optical Absorption investigation on P-doped TiO2
The efficient absorption of visible-light is crucial for improving the photocatalytic activity of foreign species doped TiO2With first-principles calculations, we explore the effects of phosphorous doping on mediating the photocatalytic activity of anatase. It is found that the P impurity tends to occupy the cation site in TiO2; more importantly, there exists a critical phosphorous concentration of about0.7%for maximizing the absorption of solar light. The optical energy gap is narrowed by～0.3eV at the low doping concentration of0.7%, while it increases with P concentration at the higher P concentrations region of0.7-3.1at.%. These results suggest that the dopant concentration dependence might be responsible for numerous seemingly controversies of optical absorption observed in experiments. This finding points to a possibility of tailoring the optical absorption of TiO2by varying the dopant content.
2. Improvement of activity by manipulating surface structures of NixCo3-x04
Controllable synthesis and modification is important for the construction of highly efficient and stable material. Here, we report a possible approach to manipulate ions distribution and local structure of spinel Co3-xNixO4in a long range by the moderate electric field driven. The continued increasing of oxidation and reduction peaks of CV along with XPS results exhibit surface enrichment process of Ni and XAFS measurement strongly suggests an occupation tendency from octahedral to tetrahedron is along with the migration. The transport of Ni is believed to carry out along the channels parallel with the tetrahedron ion sites and is based on the position exchange of Ni and Co ions whose balance is change when close to the surface. This discovery provides a guide for the future design and optimization of functional material and also reveals some new information in fundamental physics.
3. Electracatalytic activity of Co3O4controlled by solution ambient
The investigation of the relationship between the electrocatalytic performance and the electrolyte environment is significant for photoelectrochemical water splitting applications. A quantitative research of Co3O4nanowire arrays is performed to provide a function that describes the influences of solution pH values and reactant diffusion processes on the catalytic activity of water splitting. According to the linear sweep voltammetry and electrochemical impedance spectroscopy, the diffusion process is the major factor that hinders the catalytic current of Co3O4electrode when the solution pH is decreasing. Through improving convection such as stirring, the diffusion layer thickness can be markedly decreased, yielding four to five times enhancement of catalytic current density which indicated a possible way to extend the efficiency of Co3O4to near neutral environment. These results provide the quantitative theoretical supports for maintaining the activities of water splitting catalysts in the design of PEC.
4. Roles of synchrotron radiation of XAFS on study of ancient ceramics
The Fe K-edge X-ray absorption near-edge structure (XANES) spectra of a series of ceramic shards were measured by fluorescence mode to reveal the color-generating techniques of Chinese porcelain. The analysis disclosed the intrinsic relationships among the chemical form of the iron, the firing conditions, and the colors of the ceramics. The results indicated that the coloration for different ceramics depends on the valence states of iron as the main color element in glaze and the proportion of Fe2+and Fe3+is attributed to the baking technology. The findings provide important information for archaeologist on the coloration researches.
本论文主要包括以下内容：
1.P体相掺杂TiO2光吸收性能调控的研究
运用密度泛函第一性原理计算方法,研究了P阳离子掺杂对锐钛矿相TiO2的原子结构和电子结构的影响。结合能的计算表明P倾向于占据TiO2品格中阳离子的位置。可见光最大吸收对应的P的最佳掺杂浓度为0.7%。在掺杂浓度为0.7%时,Ti02光吸收禁带宽度与本征禁带宽度相比降低了0.30eV。然而,当掺杂浓度高于0.7%时,禁带宽度降低的幅值反而减小。理论汁算的结果表明半导体可见光吸收效率依赖于杂质掺杂浓度,该结果解释了实验上观察到的掺杂之后导致吸收“红移”和“蓝移”的现象。该工作对指导非金属掺杂调控Ti02可见光吸收提供了理论指导。
2. NixCo3-xO4表面结构和性能调控的影响
采用氨蒸发法和水热法制备了不同浓度Ni掺杂的CO3O4纳米线阵列催化剂,利用电化学方法和同步辐射XAFS技术研究了NiXCo3_xO4产氧催化剂在不同电场激发下原子和电子结构调整和性能变化规律。循环伏安结果表明样品受电场激发后,催化性能明显提高。XAFS结果显示受激之前Ni主要占据C0304体相八面体的位置,受激之后Ni在电场的作用下向催化剂表面迁移并占据表面四面体的位置。XPS结果也证实受激之后表面Ni含量升高。第一性原理计算结果发现Ni在体相占据六配位的位置的结合能最低,而在表面占据四配位的结合能最低。该工作为进一步调控和构建高效稳定的C0304基催化剂提供了实验基础和理论依据。
3.溶液环境对C0304产氧性能影响的研究
采用氨蒸发诱导生长法和水热法等自生长方法制备了一维纳米线结构的尖晶石型C0304阵列。在不同pH值电解液中测试催化性能发现,pH<13时,催化电流密度急剧下降,并在0.8-1.2V电压区间出现电流平台。Tafel结果显示在低电流密度区C0304的反应机理一致,但在高电流密度时,反应的决速步由电荷转移步骤变为传质过程控制。交流阻抗谱的结果表明反应的最大电阻在于传质过程。向溶液中引入强对流,低pH时的电流平台消失并随着搅拌速度增加表现出电流密度增长。当搅拌速度为1000rpm时,pH=11的扩散层厚度被压缩为自然对流下的四分之一,电流密度也相应提高了4-5倍,表明C0304在近中性的环境下依然可以表现出好的催化性能。该工作为光化学电池在多种工作环境下维持分解水的高性能提供了定量支持。
4.同步辐射XAFS技术在古陶瓷研究中的应用
采用荧光测试模式采集了一系列古陶瓷样品的XANES谱来研究中国古陶瓷的呈色机制。分析宋代汝瓷发现,Fe是古代汝瓷的主要着色元素,瓷釉中Fe的价态与煅烧温度和瓷釉的颜色相关。研究了一系列以Fe为主着色元素的古陶瓷样品。结果表明不同瓷釉的釉色与着色元素Fe的化合价及Fe2+和Fe3’的比例相关。对汝瓷而言,Fe2+/Fe3+比例越高,瓷釉颜色偏青；Fe2+/Fe3+比例越低,瓷釉颜色偏黄。当釉中Fe3+含量非常高时,瓷釉呈棕褐色。该研究结果为研究古代陶瓷的烧制工艺提供了重要的参考依据。
The supply of secure, clean, sustainable energy is arguably the most important scientific and technical challenge facing humanity in the21st century. The utilization of solar energy to replace fossil fuels is a promising method for meeting the growing global energy demands and solving the current environmental problem, which is significant for the sustainable development of China's future economic strategy. The most attractive approach to solar energy conversion and storge is using photoelectrochemical cells (PEC) to split water into hydrogen and oxygen. TiO2was a proper candidate for photoelectrodes due to inexpensive, stable and nontoxic. However, the large intrinsic band gap of TiO2allows only the absorption of ultraviolet light but prohibits the effective absorption of visible light. Meanwhile, the electrochemical activities of conventional semiconductor photoelectrode materials are generally low, which seriously affect the energy conversion efficiency of the photo induced water splitting. This dissertation presents a comprehensive investigation of the relationship between electronic structure and photochemical/electrochemical properties of TiO2anode and Co3O4-based catalysts by using the density functional theory (DFT), linear sweep voltammetry (LSV), cyclic voltammetry (CV), electrochemical impedanc spectroscopy (EIS), electron microscope, X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS) analysis methods.
The main content in this dissertation is as follows:
1. Structural and Optical Absorption investigation on P-doped TiO2
The efficient absorption of visible-light is crucial for improving the photocatalytic activity of foreign species doped TiO2With first-principles calculations, we explore the effects of phosphorous doping on mediating the photocatalytic activity of anatase. It is found that the P impurity tends to occupy the cation site in TiO2; more importantly, there exists a critical phosphorous concentration of about0.7%for maximizing the absorption of solar light. The optical energy gap is narrowed by～0.3eV at the low doping concentration of0.7%, while it increases with P concentration at the higher P concentrations region of0.7-3.1at.%. These results suggest that the dopant concentration dependence might be responsible for numerous seemingly controversies of optical absorption observed in experiments. This finding points to a possibility of tailoring the optical absorption of TiO2by varying the dopant content.
2. Improvement of activity by manipulating surface structures of NixCo3-x04
Controllable synthesis and modification is important for the construction of highly efficient and stable material. Here, we report a possible approach to manipulate ions distribution and local structure of spinel Co3-xNixO4in a long range by the moderate electric field driven. The continued increasing of oxidation and reduction peaks of CV along with XPS results exhibit surface enrichment process of Ni and XAFS measurement strongly suggests an occupation tendency from octahedral to tetrahedron is along with the migration. The transport of Ni is believed to carry out along the channels parallel with the tetrahedron ion sites and is based on the position exchange of Ni and Co ions whose balance is change when close to the surface. This discovery provides a guide for the future design and optimization of functional material and also reveals some new information in fundamental physics.
3. Electracatalytic activity of Co3O4controlled by solution ambient
The investigation of the relationship between the electrocatalytic performance and the electrolyte environment is significant for photoelectrochemical water splitting applications. A quantitative research of Co3O4nanowire arrays is performed to provide a function that describes the influences of solution pH values and reactant diffusion processes on the catalytic activity of water splitting. According to the linear sweep voltammetry and electrochemical impedance spectroscopy, the diffusion process is the major factor that hinders the catalytic current of Co3O4electrode when the solution pH is decreasing. Through improving convection such as stirring, the diffusion layer thickness can be markedly decreased, yielding four to five times enhancement of catalytic current density which indicated a possible way to extend the efficiency of Co3O4to near neutral environment. These results provide the quantitative theoretical supports for maintaining the activities of water splitting catalysts in the design of PEC.
4. Roles of synchrotron radiation of XAFS on study of ancient ceramics
The Fe K-edge X-ray absorption near-edge structure (XANES) spectra of a series of ceramic shards were measured by fluorescence mode to reveal the color-generating techniques of Chinese porcelain. The analysis disclosed the intrinsic relationships among the chemical form of the iron, the firing conditions, and the colors of the ceramics. The results indicated that the coloration for different ceramics depends on the valence states of iron as the main color element in glaze and the proportion of Fe2+and Fe3+is attributed to the baking technology. The findings provide important information for archaeologist on the coloration researches.
引文
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