表面和界面对Mg-H体系吸放氢性能影响的理论研究
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摘要
镁氢化合物(MgH2)储氢容量相对较高，氢重量密度达到7.6wt%，体积容量达到110g L-1，能量密度为9MJ kg-1，而且镁在自然界广泛地大量存在，成本极低，在未来很有希望成为商业使用的储氢材料。
本文在绪论部分首先简要地介绍了目前世界能源的困局和中国面对的能源问题，进而引申到对清洁能源氢能源的应用问题，继而详细地回顾了储氢材料概况，并突出了镁基储氢材料的潜质及其应用上的技术困难，再而详述了解决该技术困难的常用方法和仍然存在的问题。在绪论部分的最后指出目前的镁基储氢材料需要更多对镁表面的储氢机理的基础研究。
本文以第一性原理计算为手段，在第二章里系统地研究了镁不同的密勒指数表面的稳定性和表面弛豫，在第三章研究了应变效应对Mg(0001)表面的储氢性质影响，在第四章里研究Mg/MgH2界面的理论建模方法和决定稳定性的因素，最后在第五章里研究Mg(1013)表面的氢吸附和迁移机理。
本文首先在第二章里系统地研究了镁的各种高低指数面的表面能和表面弛豫。通常高指数面较低指数面的稳定性要差，但在镁的表面上这个预测并不成立。计算结果显示Mg(1010)是Mg(101n)(n=0-9)的一系列表面中是稳定性最低的，也就是说低指数面并不一定稳定。由于在hcp结构的镁当中存在两种键——基键与非基键，而且这两种键的键能是不同的，当产生表面涉及到断键的时候，这两种键的断键数会直接影响表面能，所以在镁表面上并不一定是以低指数面的稳定性更高。最后在第二章中建立一个表面能估测模型来从量化角度解释表面能，并且发现镁低指数面的表面弛豫符合Friedel振荡机制，但该机制对于高指数面则有所不同。在高指数面上，影响表面弛豫的主要机制为电荷平缓效应和剧烈的电荷耗散两方面。
本文进而在第三章里系统地研究了二维应变对镁的最稳定表面Mg(0001)面的储氢性质的影响，计算得到的结构稳定性相图显示表面二维应变对体系吸放氢性质的影响非常大。在氢的覆盖度较低(少于2ML)时，主导的吸附结构为H-Mg-H三层结构。我们发现该三层结构的最优晶格常数小于Mg(0001)对应的晶格常数，因而从热力学的角度，负的应变对该结构的形成有帮助，即负应变（即压应变）有助于体系初始阶段的吸氢。当氢的覆盖度不断增加时(超过2ML)，MgH2(110)的体材料结构开始占据能量优势。由于该结构的晶格常数比Mg要大，所以拉伸性应变对其有优势。随着氢覆盖度的增加， H-Mg-H三层结构和MgH2(110)结构之间的能量优势会发生反转，就会引致Mg向MgH2的相变的发生。在第三章的最后得出可以通过应变调节镁材料的吸放氢性能。
本文在第四章里系统地研究了Mg/MgH2界面的建模方法、界面稳定性决定因素以及氢缺陷在界面处的形成情况。在对不同的两相界面组合中，我们在密度泛函理论基础上考虑了影响界面能的因素，其中具体包括两个相的表面能、界面模型的共同晶格常数、以及两个相之间的相对位置。我们提出了通过共同晶格常数研究界面存在的弹性效应，并通过调节界面模型的晶格常数和两相相对位置变化来研究弹性效应对界面稳定性的影响。结果发现Mg和MgH2的表面能对Mg/MgH2界面能的影响最大，而共同晶格常数和两相的相对位置也会导致界面能的变化。我们提出在界面模型的建立过程中应充分考虑这三个方面的影响。Mg/MgH2界面处的镁氢键是界面稳定性的决定性因素。在第四章的最后研究了界面和应变对缺陷形成的影响，并发现这两者都有利于缺陷的形成。
本文在第五章研究了高指数Mg(1013)面上的氢吸附的难易程度和氢迁移的机理，并与Mg(0001)面上的情况进行比较。首先，实验组成功制备了Mg(1013)薄膜，并证实了Mg(1013)薄膜良好的吸放氢性质，在392K就可以吸氢，比Mg(0001)薄膜的592K要好。然后，理论计算的结果显示在低覆盖度下，由于其悬挂键数目更多，导致Mg(1013)的氢吸附比在Mg(0001)表面更加容易。有趣的是，由于Mg(1013)和Mg(0001)的结构不同，Mg(1013)上大量存在非密堆面通道让氢的迁移变得更加容易，这是由于氢通过密堆面时所需的能垒要远高于通过非密堆面。理论计算很好对Mg(1013)的高速氢渗透的实验结果给出了验证和机制解释。
The hydrogen storage content of mangesium hydride is relativelyhigh with a gravimetricdensity of7.6wt%, a volumetric density of110gL-1,and an energy density of9MJkg-1. Thenature has a wide abundance of low cost magnesium, leading Mg a promising candidate forthecommercial hydrogen storage materials.
In the Introduction,this dissertationintroduces the world energy crisis and the energydilemma that China is facing, and then comes up with a solution of application of cleanhydrogen energy. Afterwards, a detailed review of hydrogen storage materials, whichemphasizes the potential and application obstacles of Mg-based hydrogen storage materials, isprovided.The review continues to focus on solutions for hydrogen storage improvements, andsome other existing problems. It is further indicated that the present Mg-based hydrogen storagematerials still need more fundamental researches on hydrogenation properties of Mg surfaces.
Using the first-principles approaches, we systematically studythe stabilities andrelaxations of various Mg surfaces with different Miller indexes in Chapter Two, researches thestrain effect on the Mg(0001) hydrogen storage properties in Chapter Three, investigates thetheorectical modelling methods and the stability-determining factors of Mg/MgH2interfaces,and discovers the atoimic adsorption and diffusion mechanism of hydrogen on Mg(1013) slab.
In Chapter Two, we systematically discussthe stabilities and relaxations of various Mgsurfaces with different Miller indexes. Usually the stabilities of high index surfaces arelowerthan that of low index ones, but this prediction is not always true for Mg surfaces. Thecomputational results show that Mg(1010) is the most unstable surface in the series of Mg(101n)(n=1-9). Due to the fact that two kinds of bonds, i.e. the basal bonds and non-basal bonds, withvarying bond energies exist in hcp Mg, the number of breaking these two kinds of bonds willdirectly impact surface energies.Therefore the low-index Mg surfaces are not necessarily stable,as they may possess of higher density of broken bonds. Later, a surface-energy predicting modelis built to quantitatively explain the relative Mg surface stabilities. The last part of Chapter Twofinds that the Friedel oscillation is the mechanism of low index Mg surface relaxations. But for the high index ones, the mechanism is a combination of charge smoothing effect and dramaticcharge depletion, rather than the Friedel oscillations.
In Chapter Three, we further investigate biaxial strain effects on hydrogenation propertiesof Mg(0001) slab. The phase diagram of structural stabilities shows biaxial strains significantlyinfluence the hydrogenation properties of the system. When the coverage is less than2ML, thedominating adsorption structure is H-Mg-H trilayer. The lattice constants of the trilayer arefound to be less than those of Mg(0001), thus, from a thermodynamic perspective, negativestrains (i.e., compress) are helpful for the formation of trilayers in initial stage of hydrogenstorage. As the H coverage increases, the MgH2(110) bulk-like structure starts to prevailenergetically. Sinceits lattice constants are larger than those of Mg, the tensilestrains arebeneficial for the MgH2(110) bulk-like structure. As the H coverage increases further, theenergy advantage between the H-Mg-H trilayer and MgH2(110) bulk-like structure is reversed,thus leading to a phase transition from Mg to MgH2. In Chapter Three, it is concluded that thestrains is capable of tuning the Mg hydrogenation/dehygrogenation properties.
In Chapter Four, we systematically discussthe theorectical modelling methods and thestability-determining factors of Mg/MgH2interfaces, and the defect formations in interfaceregions. The considered interface stalibity-determining factors include the surface energies oftwo phases, the interface mutual constants, and the relative position of two phases. The conceptof the mutual constants is proposed to study the elastic effects on interface stabilities by tuningthe lattice constants and two phase relative position of interface models. The results manifestthat the surface energies of Mg and MgH2have the biggest influence on the Mg/MgH2interfacial energies. The mutual constants and two phase relative position also induce thechange in interfacial energies. It is suggested that these three factors should be fully consideredduring the modelling process. Mg-H bonds are the key to interface stabilities. Lastly in ChapterFour, the interface and strain effects on defect formation are studied and both found to bebeneficial to defect formations.
In Chapter Five, the atoimic adsorption and diffusion mechanism of hydrogen onMg(1013) slab are discovered and made comparisons with the Mg(0001) cases. Firstly, the Mg(1013) slab is successfully prepared by experimental groups, and the excellent H soroptionproperites of the slab, i.e. H desorption temperature of392K, are verified, compared to592Kof Mg(00001) slab. Then, the theoretical results indicate that the more numbers of danglingbonds on Mg(1013) lead to easier hydrogen adsorption at low coverage. Interestingly, the largenumber of non-closed-packed tunnels on Mg(1013) highly facilitates the hydrogen diffusionand makes a big difference with the Mg(0001) cases. Verification and explanation of H expresspenetration on Mg(1013) is proved by the theoretical calculation results.
本文在绪论部分首先简要地介绍了目前世界能源的困局和中国面对的能源问题，进而引申到对清洁能源氢能源的应用问题，继而详细地回顾了储氢材料概况，并突出了镁基储氢材料的潜质及其应用上的技术困难，再而详述了解决该技术困难的常用方法和仍然存在的问题。在绪论部分的最后指出目前的镁基储氢材料需要更多对镁表面的储氢机理的基础研究。
本文以第一性原理计算为手段，在第二章里系统地研究了镁不同的密勒指数表面的稳定性和表面弛豫，在第三章研究了应变效应对Mg(0001)表面的储氢性质影响，在第四章里研究Mg/MgH2界面的理论建模方法和决定稳定性的因素，最后在第五章里研究Mg(1013)表面的氢吸附和迁移机理。
本文首先在第二章里系统地研究了镁的各种高低指数面的表面能和表面弛豫。通常高指数面较低指数面的稳定性要差，但在镁的表面上这个预测并不成立。计算结果显示Mg(1010)是Mg(101n)(n=0-9)的一系列表面中是稳定性最低的，也就是说低指数面并不一定稳定。由于在hcp结构的镁当中存在两种键——基键与非基键，而且这两种键的键能是不同的，当产生表面涉及到断键的时候，这两种键的断键数会直接影响表面能，所以在镁表面上并不一定是以低指数面的稳定性更高。最后在第二章中建立一个表面能估测模型来从量化角度解释表面能，并且发现镁低指数面的表面弛豫符合Friedel振荡机制，但该机制对于高指数面则有所不同。在高指数面上，影响表面弛豫的主要机制为电荷平缓效应和剧烈的电荷耗散两方面。
本文进而在第三章里系统地研究了二维应变对镁的最稳定表面Mg(0001)面的储氢性质的影响，计算得到的结构稳定性相图显示表面二维应变对体系吸放氢性质的影响非常大。在氢的覆盖度较低(少于2ML)时，主导的吸附结构为H-Mg-H三层结构。我们发现该三层结构的最优晶格常数小于Mg(0001)对应的晶格常数，因而从热力学的角度，负的应变对该结构的形成有帮助，即负应变（即压应变）有助于体系初始阶段的吸氢。当氢的覆盖度不断增加时(超过2ML)，MgH2(110)的体材料结构开始占据能量优势。由于该结构的晶格常数比Mg要大，所以拉伸性应变对其有优势。随着氢覆盖度的增加， H-Mg-H三层结构和MgH2(110)结构之间的能量优势会发生反转，就会引致Mg向MgH2的相变的发生。在第三章的最后得出可以通过应变调节镁材料的吸放氢性能。
本文在第四章里系统地研究了Mg/MgH2界面的建模方法、界面稳定性决定因素以及氢缺陷在界面处的形成情况。在对不同的两相界面组合中，我们在密度泛函理论基础上考虑了影响界面能的因素，其中具体包括两个相的表面能、界面模型的共同晶格常数、以及两个相之间的相对位置。我们提出了通过共同晶格常数研究界面存在的弹性效应，并通过调节界面模型的晶格常数和两相相对位置变化来研究弹性效应对界面稳定性的影响。结果发现Mg和MgH2的表面能对Mg/MgH2界面能的影响最大，而共同晶格常数和两相的相对位置也会导致界面能的变化。我们提出在界面模型的建立过程中应充分考虑这三个方面的影响。Mg/MgH2界面处的镁氢键是界面稳定性的决定性因素。在第四章的最后研究了界面和应变对缺陷形成的影响，并发现这两者都有利于缺陷的形成。
本文在第五章研究了高指数Mg(1013)面上的氢吸附的难易程度和氢迁移的机理，并与Mg(0001)面上的情况进行比较。首先，实验组成功制备了Mg(1013)薄膜，并证实了Mg(1013)薄膜良好的吸放氢性质，在392K就可以吸氢，比Mg(0001)薄膜的592K要好。然后，理论计算的结果显示在低覆盖度下，由于其悬挂键数目更多，导致Mg(1013)的氢吸附比在Mg(0001)表面更加容易。有趣的是，由于Mg(1013)和Mg(0001)的结构不同，Mg(1013)上大量存在非密堆面通道让氢的迁移变得更加容易，这是由于氢通过密堆面时所需的能垒要远高于通过非密堆面。理论计算很好对Mg(1013)的高速氢渗透的实验结果给出了验证和机制解释。
The hydrogen storage content of mangesium hydride is relativelyhigh with a gravimetricdensity of7.6wt%, a volumetric density of110gL-1,and an energy density of9MJkg-1. Thenature has a wide abundance of low cost magnesium, leading Mg a promising candidate forthecommercial hydrogen storage materials.
In the Introduction,this dissertationintroduces the world energy crisis and the energydilemma that China is facing, and then comes up with a solution of application of cleanhydrogen energy. Afterwards, a detailed review of hydrogen storage materials, whichemphasizes the potential and application obstacles of Mg-based hydrogen storage materials, isprovided.The review continues to focus on solutions for hydrogen storage improvements, andsome other existing problems. It is further indicated that the present Mg-based hydrogen storagematerials still need more fundamental researches on hydrogenation properties of Mg surfaces.
Using the first-principles approaches, we systematically studythe stabilities andrelaxations of various Mg surfaces with different Miller indexes in Chapter Two, researches thestrain effect on the Mg(0001) hydrogen storage properties in Chapter Three, investigates thetheorectical modelling methods and the stability-determining factors of Mg/MgH2interfaces,and discovers the atoimic adsorption and diffusion mechanism of hydrogen on Mg(1013) slab.
In Chapter Two, we systematically discussthe stabilities and relaxations of various Mgsurfaces with different Miller indexes. Usually the stabilities of high index surfaces arelowerthan that of low index ones, but this prediction is not always true for Mg surfaces. Thecomputational results show that Mg(1010) is the most unstable surface in the series of Mg(101n)(n=1-9). Due to the fact that two kinds of bonds, i.e. the basal bonds and non-basal bonds, withvarying bond energies exist in hcp Mg, the number of breaking these two kinds of bonds willdirectly impact surface energies.Therefore the low-index Mg surfaces are not necessarily stable,as they may possess of higher density of broken bonds. Later, a surface-energy predicting modelis built to quantitatively explain the relative Mg surface stabilities. The last part of Chapter Twofinds that the Friedel oscillation is the mechanism of low index Mg surface relaxations. But for the high index ones, the mechanism is a combination of charge smoothing effect and dramaticcharge depletion, rather than the Friedel oscillations.
In Chapter Three, we further investigate biaxial strain effects on hydrogenation propertiesof Mg(0001) slab. The phase diagram of structural stabilities shows biaxial strains significantlyinfluence the hydrogenation properties of the system. When the coverage is less than2ML, thedominating adsorption structure is H-Mg-H trilayer. The lattice constants of the trilayer arefound to be less than those of Mg(0001), thus, from a thermodynamic perspective, negativestrains (i.e., compress) are helpful for the formation of trilayers in initial stage of hydrogenstorage. As the H coverage increases, the MgH2(110) bulk-like structure starts to prevailenergetically. Sinceits lattice constants are larger than those of Mg, the tensilestrains arebeneficial for the MgH2(110) bulk-like structure. As the H coverage increases further, theenergy advantage between the H-Mg-H trilayer and MgH2(110) bulk-like structure is reversed,thus leading to a phase transition from Mg to MgH2. In Chapter Three, it is concluded that thestrains is capable of tuning the Mg hydrogenation/dehygrogenation properties.
In Chapter Four, we systematically discussthe theorectical modelling methods and thestability-determining factors of Mg/MgH2interfaces, and the defect formations in interfaceregions. The considered interface stalibity-determining factors include the surface energies oftwo phases, the interface mutual constants, and the relative position of two phases. The conceptof the mutual constants is proposed to study the elastic effects on interface stabilities by tuningthe lattice constants and two phase relative position of interface models. The results manifestthat the surface energies of Mg and MgH2have the biggest influence on the Mg/MgH2interfacial energies. The mutual constants and two phase relative position also induce thechange in interfacial energies. It is suggested that these three factors should be fully consideredduring the modelling process. Mg-H bonds are the key to interface stabilities. Lastly in ChapterFour, the interface and strain effects on defect formation are studied and both found to bebeneficial to defect formations.
In Chapter Five, the atoimic adsorption and diffusion mechanism of hydrogen onMg(1013) slab are discovered and made comparisons with the Mg(0001) cases. Firstly, the Mg(1013) slab is successfully prepared by experimental groups, and the excellent H soroptionproperites of the slab, i.e. H desorption temperature of392K, are verified, compared to592Kof Mg(00001) slab. Then, the theoretical results indicate that the more numbers of danglingbonds on Mg(1013) lead to easier hydrogen adsorption at low coverage. Interestingly, the largenumber of non-closed-packed tunnels on Mg(1013) highly facilitates the hydrogen diffusionand makes a big difference with the Mg(0001) cases. Verification and explanation of H expresspenetration on Mg(1013) is proved by the theoretical calculation results.
引文
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