能源材料Al/Ni复合物快速放热和g-C_3N_4光解水性能的理论模拟研究
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摘要
含能材料与新能源材料对于提高社会的经济发展和改善环境非常重要。含能材料Al/Ni复合物的快速放热性能与新能源材料g-C_3N_4的光解水的性能是关乎大规模开发应用的关键。本文采用分子动力学模拟对含能材料Al/Ni复合物的快速放热性能和第一性原理计算和分子动力学模拟对新能源材料g-C_3N_4的光解水的性能进行了系统研究，理论模拟研究得到以下结论：
分子动力学模拟的结果表明：纳米结构Al/Ni（原子配比分别为1：1）涂层颗粒体系的点火温度约为913K。增加Al/Ni涂层颗粒的尺寸，体系的绝热温度升高，压强升高而反应波前的传播速度减小。增大热加载的温度或体系质量密度，体系的绝热温度，压强与反应波前的传播速度都增加。Al/Ni（原子配比分别为1：1）涂层颗粒的反应波前是从热加载区域向周围逐渐传播的。在纳米结构Al/Ni（原子比率为1：3）涂层颗粒体系的反应过程中，会经历形成中间产物过程：首先形成富铝化合物，然后过渡为NiAl复合物，最终反应的产物为Ni3Al复合物。热加载结束后的第一阶段，反应波前的传播表现为质量输运控制，即准连续燃烧模式在反应波前的传播中起着控制作用。对于涂层颗粒较大的体系（Al颗粒尺寸大于4nm），反应的过程中出现NiAl析出相，表明了纳米结构Al/Ni（原子比率为1：3）涂层颗粒体系在生成产物为Ni3Al复合物的过程中有中间产物NiAl复合物。在最后阶段，中间产物NiAl复合物也逐渐转变成最终产物Ni3Al复合物。
使用“参数连续优化”方法在基于密度泛函理论的第一性原理的计算结果与实验值作为参考数据优化了铜的ReaxFF力场参数。优化铜的ReaxFF力场参数的训练基主要包含铜单质的A15、面心立方、体心立方及简单立方几种结构的状态方程，还包含铜单质的体积模量、晶格能和铜二聚体的解离曲线。对铜的ReaxFF力场参数的具体的验证计算包含了缺陷形成能、表面能及熔点。铜的ReaxFF力场参数描述铜的缺陷形成能、表面能及熔点的计算结果与文献上报道的结果符合较好。
采用第一性原理研究了g-C_3N_4单层的结构稳定性和电子结构性质以及水在g-C_3N_4单层上的吸附性质以及缺陷对水的吸附的影响。计算结果表明：g-C_3N_4单层既可以为平面结构也可以为弯曲褶皱结构，弯曲褶皱结构的g-C_3N_4单层更稳定。水分子在平面结构的g-C_3N_4单层的一侧吸附时，平面结构的g-C_3N_4单层随即转变为弯曲褶皱的结构；水分子在平面结构的g-C_3N_4单层的两侧对称吸附时，平面结构的g-C_3N_4单层可以继续保持其平面结构。平面结构的g-C_3N_4单层是间接带隙半导体，而弯曲褶皱结构的g-C_3N_4单层为直接带隙半导体，具有更好的光吸收。水优先吸附在弯曲褶皱结构的g-C_3N_4单层的内在空位处。吸附的水分子可以降低g-C_3N_4单层的价带顶与导带底，这可以促进劈裂水生成氧气的效率。水的单体、二聚体、三聚体及四聚体在g-C_3N_4单层缺陷处都可以与g-C_3N_4单层以共面形式形成稳定的吸附结构。吸附能的结果对比：包含分子间氢键较多的水的团簇在缺陷处的结构更加稳定。分子动力学模拟结果表明：水在完美的g-C_3N_4单层上不发生解离，在带缺陷的g-C_3N_4单层上的缺陷处发生解离。水/g-C_3N_4单层界面处存在两种不同的吸附层。距离g-C_3N_4单层最近的水主要是吸附在g-C_3N_4单层固有的空位处，两个氢原子与g-C_3N_4单层固有的空位相互作用。距离g-C_3N_4单层次近的水层的结构是水分子中的一个氢氧键几乎垂直指向g-C_3N_4单层。水在g-C_3N_4单层的缺陷处的解离是首先水分子在缺陷处吸附，然后通过水分子的氢键缔合在解离时形成水分子与羟基结合的过渡态结构，解离的氢原子吸附在缺陷处的氮原子上。缺陷对于水分子的解离具有很强的促进作用。计算结果不仅可以为设计优良性能的光催化剂提供帮助，而且对于了解水在g-C_3N_4单层的吸附与解离机理提供有价值的参考。
With the progress in computer technology and numberical methods, moleculardynamics simulation and first-principles calculations have become the powerful toolsfor investigation of material properities and greatly promote the progress ofcomputational materials science. The results obtained from researches are thefollowings:
Molecular dynamics simulations indicate that the ignition temperature is at about913K. Reducing the size of Al/Ni clad particles makes the propagation velocity ofreaction front increase but lowers both the adiabatic combustion temperature andpressure of the system. However, increasing either mass density or ignitiontemperature makes the propagation velocity of reaction front increase and raises theadiabatic temperature and pressure as well. The NiAl compound is an intermediateproduct in the reaction of Al/Ni (atomic ratio1:3) clad particles. The effect ofparticle size on the propagation of reaction is considered. For the system with largerparticle size (>4nm), part of the NiAl compound forms the phase of B2―NiAl bynucleation. The presence of NiAl precipitate retards the propagation of reaction. Theformation of the NiAl phase is dependent on the temperature below a certainthreshold. For longer time, the phase of B2―NiAl gradually transforms into Ni3Alcompound that is the final product of Al/Ni (atomic ratio1:3) clad particles.
Using method we optimized the force field parameters of copper based on theexperimental and theoretical value. The training sets include the volume module,lattice energy, dissociation energy of copper dimer.and the equation of state (EOS) ofA15, fcc, bcc, and sc phase and so on. To ensure reliable force field parameters, theforce field parameters have been tested extensively. The tests show that the force fieldparameters can have a good description of the propertities of copper.
The properties of single g-C_3N_4sheet, the water adsorption on single g-C_3N_4sheetand the role of defect in water adsorption and dissociation were thoroughly exploredbased on density functional theory (DFT) calculations. The results shows that single g-C_3N_4sheet can be either flat or buckle, and the buckle one is more stable.Interestingly, when water molecules adsorb on one side of the planar single g-C_3N_4sheet, the initial planar g-C_3N_4automatically becomes buckle one, while watermolecules adsorb on both sides of g-C_3N_4can avoid the presence of buckle structure.Fascinatingly, the flat g-C_3N_4is indirect semiconductor, but the band structure ofg-C_3N_4changes from indirect semiconductor to direct one because structuretransforms from flat to buckle one because of the water adsorption. Water moleculeprefers to adsorb around the intrinsic vacancy of single g-C_3N_4sheet at the lowcoverage, and further adsorbed water molecules will stay around this site because ofhydrogen bond between water molecules. More importantly, water can help todecrease the valence band maximum and conduction band minimum of g-C_3N_4, whichwill greatly promote the splitting of water. Water monomer, dimer, and clusters withthree and four molecules at the defect site can form a stable coplanar structure withthe g-C_3N_4sheet. The clusters help to stabilize the adsorption at the defect site.Molecular dynamics simulations show that on the perfect g-C_3N_4sheet water does notdissociation but on the defect g-C_3N_4sheet do. There are two reoriented water layersnear the g-C_3N_4sheet because of the interaction between water and the g-C_3N_4sheet.Our findings indicate that the defect within g-C_3N_4play a key role in the adsorptionand dissociation of water. These results not only help to design the new type of metal-freecatalyst for water-splitting.
分子动力学模拟的结果表明：纳米结构Al/Ni（原子配比分别为1：1）涂层颗粒体系的点火温度约为913K。增加Al/Ni涂层颗粒的尺寸，体系的绝热温度升高，压强升高而反应波前的传播速度减小。增大热加载的温度或体系质量密度，体系的绝热温度，压强与反应波前的传播速度都增加。Al/Ni（原子配比分别为1：1）涂层颗粒的反应波前是从热加载区域向周围逐渐传播的。在纳米结构Al/Ni（原子比率为1：3）涂层颗粒体系的反应过程中，会经历形成中间产物过程：首先形成富铝化合物，然后过渡为NiAl复合物，最终反应的产物为Ni3Al复合物。热加载结束后的第一阶段，反应波前的传播表现为质量输运控制，即准连续燃烧模式在反应波前的传播中起着控制作用。对于涂层颗粒较大的体系（Al颗粒尺寸大于4nm），反应的过程中出现NiAl析出相，表明了纳米结构Al/Ni（原子比率为1：3）涂层颗粒体系在生成产物为Ni3Al复合物的过程中有中间产物NiAl复合物。在最后阶段，中间产物NiAl复合物也逐渐转变成最终产物Ni3Al复合物。
使用“参数连续优化”方法在基于密度泛函理论的第一性原理的计算结果与实验值作为参考数据优化了铜的ReaxFF力场参数。优化铜的ReaxFF力场参数的训练基主要包含铜单质的A15、面心立方、体心立方及简单立方几种结构的状态方程，还包含铜单质的体积模量、晶格能和铜二聚体的解离曲线。对铜的ReaxFF力场参数的具体的验证计算包含了缺陷形成能、表面能及熔点。铜的ReaxFF力场参数描述铜的缺陷形成能、表面能及熔点的计算结果与文献上报道的结果符合较好。
采用第一性原理研究了g-C_3N_4单层的结构稳定性和电子结构性质以及水在g-C_3N_4单层上的吸附性质以及缺陷对水的吸附的影响。计算结果表明：g-C_3N_4单层既可以为平面结构也可以为弯曲褶皱结构，弯曲褶皱结构的g-C_3N_4单层更稳定。水分子在平面结构的g-C_3N_4单层的一侧吸附时，平面结构的g-C_3N_4单层随即转变为弯曲褶皱的结构；水分子在平面结构的g-C_3N_4单层的两侧对称吸附时，平面结构的g-C_3N_4单层可以继续保持其平面结构。平面结构的g-C_3N_4单层是间接带隙半导体，而弯曲褶皱结构的g-C_3N_4单层为直接带隙半导体，具有更好的光吸收。水优先吸附在弯曲褶皱结构的g-C_3N_4单层的内在空位处。吸附的水分子可以降低g-C_3N_4单层的价带顶与导带底，这可以促进劈裂水生成氧气的效率。水的单体、二聚体、三聚体及四聚体在g-C_3N_4单层缺陷处都可以与g-C_3N_4单层以共面形式形成稳定的吸附结构。吸附能的结果对比：包含分子间氢键较多的水的团簇在缺陷处的结构更加稳定。分子动力学模拟结果表明：水在完美的g-C_3N_4单层上不发生解离，在带缺陷的g-C_3N_4单层上的缺陷处发生解离。水/g-C_3N_4单层界面处存在两种不同的吸附层。距离g-C_3N_4单层最近的水主要是吸附在g-C_3N_4单层固有的空位处，两个氢原子与g-C_3N_4单层固有的空位相互作用。距离g-C_3N_4单层次近的水层的结构是水分子中的一个氢氧键几乎垂直指向g-C_3N_4单层。水在g-C_3N_4单层的缺陷处的解离是首先水分子在缺陷处吸附，然后通过水分子的氢键缔合在解离时形成水分子与羟基结合的过渡态结构，解离的氢原子吸附在缺陷处的氮原子上。缺陷对于水分子的解离具有很强的促进作用。计算结果不仅可以为设计优良性能的光催化剂提供帮助，而且对于了解水在g-C_3N_4单层的吸附与解离机理提供有价值的参考。
With the progress in computer technology and numberical methods, moleculardynamics simulation and first-principles calculations have become the powerful toolsfor investigation of material properities and greatly promote the progress ofcomputational materials science. The results obtained from researches are thefollowings:
Molecular dynamics simulations indicate that the ignition temperature is at about913K. Reducing the size of Al/Ni clad particles makes the propagation velocity ofreaction front increase but lowers both the adiabatic combustion temperature andpressure of the system. However, increasing either mass density or ignitiontemperature makes the propagation velocity of reaction front increase and raises theadiabatic temperature and pressure as well. The NiAl compound is an intermediateproduct in the reaction of Al/Ni (atomic ratio1:3) clad particles. The effect ofparticle size on the propagation of reaction is considered. For the system with largerparticle size (>4nm), part of the NiAl compound forms the phase of B2―NiAl bynucleation. The presence of NiAl precipitate retards the propagation of reaction. Theformation of the NiAl phase is dependent on the temperature below a certainthreshold. For longer time, the phase of B2―NiAl gradually transforms into Ni3Alcompound that is the final product of Al/Ni (atomic ratio1:3) clad particles.
Using method we optimized the force field parameters of copper based on theexperimental and theoretical value. The training sets include the volume module,lattice energy, dissociation energy of copper dimer.and the equation of state (EOS) ofA15, fcc, bcc, and sc phase and so on. To ensure reliable force field parameters, theforce field parameters have been tested extensively. The tests show that the force fieldparameters can have a good description of the propertities of copper.
The properties of single g-C_3N_4sheet, the water adsorption on single g-C_3N_4sheetand the role of defect in water adsorption and dissociation were thoroughly exploredbased on density functional theory (DFT) calculations. The results shows that single g-C_3N_4sheet can be either flat or buckle, and the buckle one is more stable.Interestingly, when water molecules adsorb on one side of the planar single g-C_3N_4sheet, the initial planar g-C_3N_4automatically becomes buckle one, while watermolecules adsorb on both sides of g-C_3N_4can avoid the presence of buckle structure.Fascinatingly, the flat g-C_3N_4is indirect semiconductor, but the band structure ofg-C_3N_4changes from indirect semiconductor to direct one because structuretransforms from flat to buckle one because of the water adsorption. Water moleculeprefers to adsorb around the intrinsic vacancy of single g-C_3N_4sheet at the lowcoverage, and further adsorbed water molecules will stay around this site because ofhydrogen bond between water molecules. More importantly, water can help todecrease the valence band maximum and conduction band minimum of g-C_3N_4, whichwill greatly promote the splitting of water. Water monomer, dimer, and clusters withthree and four molecules at the defect site can form a stable coplanar structure withthe g-C_3N_4sheet. The clusters help to stabilize the adsorption at the defect site.Molecular dynamics simulations show that on the perfect g-C_3N_4sheet water does notdissociation but on the defect g-C_3N_4sheet do. There are two reoriented water layersnear the g-C_3N_4sheet because of the interaction between water and the g-C_3N_4sheet.Our findings indicate that the defect within g-C_3N_4play a key role in the adsorptionand dissociation of water. These results not only help to design the new type of metal-freecatalyst for water-splitting.
引文
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