团簇与氧化石墨烯的结构、电子性质和储氢特性
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摘要
近年来,对低维纳米结构如团簇、碳纳米管、石墨烯的研究,构成了物理学、化学、材料科学等多个学科交叉的热点领域,对它们的深入研究有助于揭示从微观的单个原子、分子到宏观凝聚态物质的演变规律,为微纳尺度的材料设计和改性提供科学依据。本论文采用密度泛函理论方法分别讨论了零维的半导体和金属原子团簇、水分子团簇在一维纳米限域环境下的行为、以及二维氧化石墨烯的结构和储氢性能。
半导体团簇和金属团簇是原子团簇研究中的两个热点领域。半导体团簇的研究对于理解半导体材料的生长机制和揭示具有新奇物理特性的低维半导体纳米结构有着重要的意义。对于半导体团簇,本论文采用密度泛函理论研究了单质Ge团簇和Ⅲ-Ⅴ族化合物AlP和InP团簇的结构和电子性质。通过遗传算法对中等尺寸Gen(n=30-39)团簇的结构进行了全局搜索,得到这个尺寸下的最低能量结构是由Ge10和Ge6为基元加一些连接原子构成的超团簇结构,对其电子性质进行了分析和讨论,并与填充式富勒烯结构进行了比较。而对于AlP和InP半导体团簇,我们研究了其小尺寸团簇的结构和电子性质,包括结合能、能隙和电子亲和能,并模拟了阴离子团簇的光电子谱特征,与实验符合很好。对于金属团簇,我们研究了常见金属Al构成的Al13幻数团簇,讨论了Al13团簇的基态构型与选择计算泛函和基组的依赖性；并通过替代掺杂Al13团簇调控其电子性质,从而调控氢气分子在掺杂团簇Al12X (X=B, Al, C, Si, P, Mg, Ca)表面的分解特性。我们计算了氢气分解反应过程中的反应热和反应势垒,其中,Al12Ca具有最大的反应热和最低的反应势垒,是相对较好的分解氢气分子的催化剂。这一理论结果对于设计高效、低价的氢分子催化剂具有一定的理论指导意义。
水是生命体的重要组成部分,研究水分子限域在纳米尺寸环境中的行为有助于理解水在生物大分子通道中的运输行为和质子穿越细胞薄膜把水分子带进和带出细胞的行为特征。水分子在限域环境下会表现出和自由空间下不同的结构和电子性质。我们采用密度泛函理论研究了水分子团簇分别限域在笼状和管状纳米尺寸环境下的结构、电子性质和振动频率特征。计算结果表明无论是笼状还是管状环境都会对里面水分子产生屏蔽作用,使得水分子的偶极矩减小。水分子与外界限域环境之间是较弱的范德瓦尔斯相互作用,但是这种弱作用对填充水分子的电子性质和振动频率均有一定的影响。我们还模拟了纳米尺寸管状限域环境下有序和无序水分子结构的红外吸收光谱,存在明显差异,为实验上对限域环境下的水分子团簇构型进行区分和辨别提供了理论依据。
氧化石墨烯是目前碳基纳米材料的研究热点,其用途十分广泛,例如可以用来大批量生产纯净的石墨烯材料和制备电子器件等。由于氧化石墨烯的结构确定在实验上存在一定困难,因此到目前为止对其具体结构特征还不是特别清楚。我们从组成氧化石墨烯的零维结构基元出发,得到稳定的一维链状结构,进而得到二维的稳定氧化石墨烯结构。通过对氧化石墨烯结构的组成单元的拉曼光谱模拟和分析,为实验上探测和辨认氧化石墨烯结构提供了一定的理论依据。我们在稳定结构的基础上研究其储氢特性发现,氧化石墨烯表面的含氧官能团可以有效地固定过渡金属从而避免金属团聚的现象,而被固定的过渡金属还可以继续吸附多个氢气分子,从而可以实现较为理想的储氢质量比和体积比分别为4.9wt%和64g/L,开辟了氧化石墨烯在能源方面新的应用前景。
In recent years, the study of low-dimensional nano structures such as clusters, carbon nanotubes and graphene, is a hot topic in the fields of physics, chemistry and many other subjects. It as the bridge between microscopic atom/molecules and macroscopic condensed matters is of key importance to reveal and design the novel nano-materials that are technologically promising. In this dissertation, we discussed from the zero-dimensional semiconductor and metal clusters, the behavior of water clusters inside one-dimensional nanoscale enviroments, to the structure of the two-dimensional graphene oxide and its hydrogen storage properties.
Semiconductor clusters and metal clusters are two hot topics in the field of atom clusters. The study of semiconductor clusters is of key importance to understand the growth mechanism of semiconductor materials with different scales and dimensions and to reveal the novel semiconductor nanostructures that are technologically promising. We have investigated the semiconductor germanium and III-V compounds (AlP and InP) clusters using density functional theory method. For the germanium clusters, we have performed an unbiased global search for the geometries in the size range of 30≤n≤39 using genetic algorithm and the Gen (n=30-39) clusters prefer the motif of supercluster structures stacked by several stable subunits such as Ge10 and Ge6 connecting via a few bridging atoms. We have obtained the lowest-energy structures for the small-sized neutral and anionic AlP and InP clusters and calculated the electronic properties including the binding energies, HOMO-LUMO gaps, electron affinities and photoelectron spectra, agree well with the experiments. Also, inspired by the concept of superatom, we investigated the H2 dissociation on the doped icosahedral Al12X (X=B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The hydrogen dissociation behavior on metal clusters characterized by the activation barrier and reaction energy can be tuned by controllable doping. Among these doped clusters, Al12Ca with the highest reaction energy and lowest activation barrier is the best catalyst for dissociating H2. Thus, doped Al12X clusters might serve as highly efficient and low-cost catalysts for hydrogen dissociation.
Water has been recognized as the matrix of life and plays a crucial role in many biological and chemical systems. Studying the water confined in nanoscale environments provides a better understanding of the proton transport across the channels in the cellular membrane that transport water in and out of the cell. As a result of nanoscale confinement, the chemical and physical properties of the encapsulated water are different from the bulk counterparts. We have investigated the water clusters confined inside the nonpolar and polar cavities modeled by carbon fullerene cages and carbon nanotubes, respevtively, and analyzed the equilibrium structures, electronic properties and vibration frequencies for the encapsulated water clusters. The dipole moments of water clusters in the confined phase are smaller than those in the gas phase due to the screening effect of the outer cavities. The interaction between water molecules and the outer environments is identified as physisorption, but the weak coupling effects the electronic and vibrational properties of the encapsulated water molecules. We also considered the infrared spectrum for the ordered and disorded water clusters confined inside carbon nanotubes, which can be used to distinguish the configuration of encapsulated water molecules.
Graphene oxide (GO) has recently attracted resurgent interests as a parent material for producing large-scale graphene-like platelets. Experimentally synthesized graphite oxides are disordered, which makes the determination of the atomic structures difficult. We have investigated the GO structures starting from the stable zero-dimensional (0-D) structural motifs consisting of the hydroxyl and epoxy functional. The 0-D structural motifs prefer to form the chain-like one-dimensional (1-D) structural motifs, and then the stable two-dimensional GO structures are obtained. Moreover, the Raman characteristics for the local stable GO structures are simulated and the results provide useful theoretical evidences to differentiate these structures with aid of Raman spectroscopy and would be helpful to further understand the structural and vibration properties of GO. Based on this, we studied the hydrogen storage properties on the GO surface. GO contains ample hydroxyl groups, which are the active sites for anchoring Ti atoms. The Ti atoms bind strongly to the oxygen sites with binding energies as high as 450 kJ/mol, which are large enough to prevent the Ti atoms from clustering. Furthermore, each Ti can bind multiple H2 with the desired binding energies (14-41 kJ/mol per H2). The estimated theoretical gravimetric and volumetric densities can be as high as 4.9 wt% and 64 g/L, respectively.
半导体团簇和金属团簇是原子团簇研究中的两个热点领域。半导体团簇的研究对于理解半导体材料的生长机制和揭示具有新奇物理特性的低维半导体纳米结构有着重要的意义。对于半导体团簇,本论文采用密度泛函理论研究了单质Ge团簇和Ⅲ-Ⅴ族化合物AlP和InP团簇的结构和电子性质。通过遗传算法对中等尺寸Gen(n=30-39)团簇的结构进行了全局搜索,得到这个尺寸下的最低能量结构是由Ge10和Ge6为基元加一些连接原子构成的超团簇结构,对其电子性质进行了分析和讨论,并与填充式富勒烯结构进行了比较。而对于AlP和InP半导体团簇,我们研究了其小尺寸团簇的结构和电子性质,包括结合能、能隙和电子亲和能,并模拟了阴离子团簇的光电子谱特征,与实验符合很好。对于金属团簇,我们研究了常见金属Al构成的Al13幻数团簇,讨论了Al13团簇的基态构型与选择计算泛函和基组的依赖性；并通过替代掺杂Al13团簇调控其电子性质,从而调控氢气分子在掺杂团簇Al12X (X=B, Al, C, Si, P, Mg, Ca)表面的分解特性。我们计算了氢气分解反应过程中的反应热和反应势垒,其中,Al12Ca具有最大的反应热和最低的反应势垒,是相对较好的分解氢气分子的催化剂。这一理论结果对于设计高效、低价的氢分子催化剂具有一定的理论指导意义。
水是生命体的重要组成部分,研究水分子限域在纳米尺寸环境中的行为有助于理解水在生物大分子通道中的运输行为和质子穿越细胞薄膜把水分子带进和带出细胞的行为特征。水分子在限域环境下会表现出和自由空间下不同的结构和电子性质。我们采用密度泛函理论研究了水分子团簇分别限域在笼状和管状纳米尺寸环境下的结构、电子性质和振动频率特征。计算结果表明无论是笼状还是管状环境都会对里面水分子产生屏蔽作用,使得水分子的偶极矩减小。水分子与外界限域环境之间是较弱的范德瓦尔斯相互作用,但是这种弱作用对填充水分子的电子性质和振动频率均有一定的影响。我们还模拟了纳米尺寸管状限域环境下有序和无序水分子结构的红外吸收光谱,存在明显差异,为实验上对限域环境下的水分子团簇构型进行区分和辨别提供了理论依据。
氧化石墨烯是目前碳基纳米材料的研究热点,其用途十分广泛,例如可以用来大批量生产纯净的石墨烯材料和制备电子器件等。由于氧化石墨烯的结构确定在实验上存在一定困难,因此到目前为止对其具体结构特征还不是特别清楚。我们从组成氧化石墨烯的零维结构基元出发,得到稳定的一维链状结构,进而得到二维的稳定氧化石墨烯结构。通过对氧化石墨烯结构的组成单元的拉曼光谱模拟和分析,为实验上探测和辨认氧化石墨烯结构提供了一定的理论依据。我们在稳定结构的基础上研究其储氢特性发现,氧化石墨烯表面的含氧官能团可以有效地固定过渡金属从而避免金属团聚的现象,而被固定的过渡金属还可以继续吸附多个氢气分子,从而可以实现较为理想的储氢质量比和体积比分别为4.9wt%和64g/L,开辟了氧化石墨烯在能源方面新的应用前景。
In recent years, the study of low-dimensional nano structures such as clusters, carbon nanotubes and graphene, is a hot topic in the fields of physics, chemistry and many other subjects. It as the bridge between microscopic atom/molecules and macroscopic condensed matters is of key importance to reveal and design the novel nano-materials that are technologically promising. In this dissertation, we discussed from the zero-dimensional semiconductor and metal clusters, the behavior of water clusters inside one-dimensional nanoscale enviroments, to the structure of the two-dimensional graphene oxide and its hydrogen storage properties.
Semiconductor clusters and metal clusters are two hot topics in the field of atom clusters. The study of semiconductor clusters is of key importance to understand the growth mechanism of semiconductor materials with different scales and dimensions and to reveal the novel semiconductor nanostructures that are technologically promising. We have investigated the semiconductor germanium and III-V compounds (AlP and InP) clusters using density functional theory method. For the germanium clusters, we have performed an unbiased global search for the geometries in the size range of 30≤n≤39 using genetic algorithm and the Gen (n=30-39) clusters prefer the motif of supercluster structures stacked by several stable subunits such as Ge10 and Ge6 connecting via a few bridging atoms. We have obtained the lowest-energy structures for the small-sized neutral and anionic AlP and InP clusters and calculated the electronic properties including the binding energies, HOMO-LUMO gaps, electron affinities and photoelectron spectra, agree well with the experiments. Also, inspired by the concept of superatom, we investigated the H2 dissociation on the doped icosahedral Al12X (X=B, Al, C, Si, P, Mg, and Ca) clusters by means of density functional theory. The hydrogen dissociation behavior on metal clusters characterized by the activation barrier and reaction energy can be tuned by controllable doping. Among these doped clusters, Al12Ca with the highest reaction energy and lowest activation barrier is the best catalyst for dissociating H2. Thus, doped Al12X clusters might serve as highly efficient and low-cost catalysts for hydrogen dissociation.
Water has been recognized as the matrix of life and plays a crucial role in many biological and chemical systems. Studying the water confined in nanoscale environments provides a better understanding of the proton transport across the channels in the cellular membrane that transport water in and out of the cell. As a result of nanoscale confinement, the chemical and physical properties of the encapsulated water are different from the bulk counterparts. We have investigated the water clusters confined inside the nonpolar and polar cavities modeled by carbon fullerene cages and carbon nanotubes, respevtively, and analyzed the equilibrium structures, electronic properties and vibration frequencies for the encapsulated water clusters. The dipole moments of water clusters in the confined phase are smaller than those in the gas phase due to the screening effect of the outer cavities. The interaction between water molecules and the outer environments is identified as physisorption, but the weak coupling effects the electronic and vibrational properties of the encapsulated water molecules. We also considered the infrared spectrum for the ordered and disorded water clusters confined inside carbon nanotubes, which can be used to distinguish the configuration of encapsulated water molecules.
Graphene oxide (GO) has recently attracted resurgent interests as a parent material for producing large-scale graphene-like platelets. Experimentally synthesized graphite oxides are disordered, which makes the determination of the atomic structures difficult. We have investigated the GO structures starting from the stable zero-dimensional (0-D) structural motifs consisting of the hydroxyl and epoxy functional. The 0-D structural motifs prefer to form the chain-like one-dimensional (1-D) structural motifs, and then the stable two-dimensional GO structures are obtained. Moreover, the Raman characteristics for the local stable GO structures are simulated and the results provide useful theoretical evidences to differentiate these structures with aid of Raman spectroscopy and would be helpful to further understand the structural and vibration properties of GO. Based on this, we studied the hydrogen storage properties on the GO surface. GO contains ample hydroxyl groups, which are the active sites for anchoring Ti atoms. The Ti atoms bind strongly to the oxygen sites with binding energies as high as 450 kJ/mol, which are large enough to prevent the Ti atoms from clustering. Furthermore, each Ti can bind multiple H2 with the desired binding energies (14-41 kJ/mol per H2). The estimated theoretical gravimetric and volumetric densities can be as high as 4.9 wt% and 64 g/L, respectively.
引文
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