通过对量子态空间、基函数、幺正变换等量子力学基本概念的介绍，阐释了原子结构中z轴表现出特殊性的原因，明确了在球对称的原子结构中，任何方向都不具有特殊性，z轴表观的特殊性主要源自人们选择了特定基函数来描述原子中电子的运动行为。

以提高GaN/ZnO异质结光解水制氢性能为目标，采用第一性原理方法研究了Li和Au元素掺杂GaN/ZnO异质结的电子结构、光学性质和光催化性能。电子结构计算表明GaN/ZnO异质结为直接带隙半导体，异质结类型为Z型，带隙为1.41 eV，能有效促进载流子分离。Li、Au掺杂后的各结构中除Li替位Zn结构外，均具有磁性。光学性质分析的结果表明，掺杂Li、Au元素可以提高体系的吸收系数，其中Li替位Zn后异质结具有较大的光吸收系数，同时具有较大的功函数(7.37 eV)和界面电势差(2.55 V)，表明其可见光利用率较高，界面结构稳定且具有较大的内建电场，可以更有效地促进电子与空穴的迁移从而减小电子-空穴对的结合。Bader电荷分析表明掺杂元素Li和Au均失去电子。电子从GaN层向ZnO层转移，在界面处形成了一个有效的内电场。Li替位Zn和Au同时替位近位的Ga和Zn所对应的2种结构的层与层之间转移的电子较多，说明其界面电势差较大且拥有较高的光生载流子迁移速率。光解水制氢性能分析表明，ZnO薄膜、GaN/ZnO异质结、Li替位Ga以及Li同时替位远位的Ga和Zn四种体系在pH=0时，满足光解水制氢的条件。GaN薄膜、ZnO薄膜和Li同时替位远位的Ga和Zn三种体系在pH=7时满足光解水制氢的条件。

通过水热法制备出一系列Z型异质结Cu₂O/Bi₂MoO₆新型光催化剂。采用扫描电子显微镜、粉末X射线衍射、红外光谱、紫外可见吸收光谱等表征手段研究了催化剂的形貌、结构性质和光电化学性质，并以四环素(TC)为降解目标污染物，进一步探究了其催化效率。实验结果表明，Cu₂O的加入提高了复合催化剂的光催化性能，其中20% Cu₂O/Bi₂MoO₆复合催化剂(Cu₂O和Bi₂MoO₆的质量比为20%)降解效果最好，100 min内可降解95%的TC。Cu₂O与Bi₂MoO₆之间的协同作用使其可以吸收更多的可见光，所构建的Z型异质结改变了电子转移途径，提高了电子与空穴的分离效率，光催化活性显著提高。通过自由基捕获实验和能带结构，分析了Z型异质结Cu₂O/Bi₂MoO₆复合催化剂光催化降解TC可能的机理。

利用K⁺、Cl-共掺杂来优化纳米Li₂FeSiO₄/C正极材料的结构及电化学性能，通过固相反应制备了纳米Li_2-xK_xFeSiO_4-0.5xCl_x/C (x=0、0.01、0.02)正极材料。采用X射线衍射、扫描电子显微镜、透射电子显微镜、X射线光电子能谱和恒电流充放电等对比研究了3种正极材料的微观结构特征和电化学性能。研究表明纳米Li_1.99K_0.01FeSiO_3.995Cl_0.01/C正极材料的晶面间距和晶胞体积最大，颗粒粒径最小，平均粒径为32 nm。这些特定的微观结构使其表现出最优的电化学性能。纳米Li_1.99K_0.01FeSiO_3.995Cl_0.01/C在0.1C下的首次放电比容量高达203 mAh·g^-1，在1C下充放电循环100次的容量保持率为97.72%。

通过原位共沉淀法可控制备了系列直接Z型MIL-100(Fe)/BiOBr异质结。使用粉末X射线衍射(PXRD)、傅里叶红外变换(FTIR)光谱、紫外可见漫反射光谱(UV-Vis DRS)、扫描电镜(SEM)、高倍透射电镜(HRTEM)以及X射线光电子能谱(XPS)对MIL-100(Fe)/BiOBr异质结晶体结构、微观形貌、光学性能、化学组成进行表征。以低功率发光二级管可见光为光源，探究了MIL-100(Fe)/BiOBr异质结光芬顿降解磺胺甲恶唑(SMX)性能。最佳反应体系MB-7/Vis/H₂O₂(MB-7是MIL-100(Fe)质量为BiOBr质量的70%时制备的样品)在光源照射70 min后可降解99.8% SMX(5 mg·L^-1)。同时，还考察了H₂O₂浓度、催化剂投加量、pH值以及无机阴离子对MB-7/Vis/H₂O₂降解SMX影响。MB-7/Vis/H₂O₂能够在经过5轮循环降解实验后保持95%以上的SMX降解效率，表明其具有较好的循环稳定性。通过光致发光(PL)光谱、光电化学测试、活性物质捕获实验以及电子自旋共振(ESR)技术对光芬顿降解SMX机理进行了揭示。增强的光芬顿活性的机制主要来自于异质结的构建加速了光生载流子的分离，进而促进了活性物质产生以及Fe³⁺/Fe²⁺的循环。

利用简单的化学还原沉积法将Cu₂O纳米球和Ag纳米颗粒均匀包裹在十面体BiVO₄表面，成功构建了一种具有高效电荷载流子分离/转移特性的Z型异质结光催化剂Ag-Cu₂O/BiVO₄。Ag-Cu₂O/BiVO₄在可见光下光催化CO₂还原为CO的产率可达5.37 μmol·g^-1·h^-1，分别是纯BiVO₄和Cu₂O的35.8倍和6.25倍。通过X射线粉末衍射(XRD)、X射线光电子能谱(XPS)、扫描电子显微镜(SEM)、X射线能谱(EDS)、紫外可见漫反射光谱(UV-Vis DRS)、光致发光(PL)光谱、瞬态光电流响应(TPC)和电化学阻抗谱(EIS)对Ag-Cu₂O/BiVO₄的晶体结构、形貌、组成、能带结构和吸光能力等进行了系统表征分析，并提出了其光催化体系还原CO₂的催化机理。

The Z-scheme heterojunction Cu₂O/Bi₂CrO₆ photocatalyst was successfully prepared by introducing Cu₂O on the Bi₂CrO₆ surface using a coprecipitation method. The photocatalytic degradation of tetracycline (TC) on Cu₂O/Bi₂CrO₆ under visible light irradiation was investigated. It was found that the Cu₂O/Bi₂CrO₆ photocatalyst had the best photocatalytic activity when the mass ratio of Cu₂O to Bi₂CrO₆ was 20%, and the TC could be degraded by 87.5% within 100 min, which was about 1.8 times and 1.3 times higher than that of pure Bi₂CrO₆ and pure Cu₂O, respectively. Besides, the Cu₂O/Bi₂CrO₆ photocatalyst also showed good stability and reusability. The Z scheme heterojunction structure of Cu₂O/Bi₂CrO₆ provided increased active sites, enhanced interfacial charge separation, and improved separation efficiency of photogenerated electro-hole (e^--h⁺) pairs, leading to enhanced photocatalytic properties. Electron paramagnetic resonance (EPR) measurement confirmed that the superoxide radical (·O₂^-), hydroxyl radical (·OH), and h⁺ were the primary active species during photocatalysis.

MoS₂/Ag/g-C₃N₄ composite photocatalysts were prepared via hydrothermal synthesis, and a series of analytical methods were employed for systematic characterization. The results indicate that the significant enhancement in catalytic degradation activity is attributed to the formation of Z-scheme heterojunction, which effectively facilitates the transport and separation of photogenerated charge carriers while suppressing the recombination of photogenerated electron and hole pairs. Degradation experiments demonstrated that the prepared composite material achieved a degradation rate of up to 98% for rhodamine B (RhB) within 120 min, exhibiting superior photocatalytic performance compared to individual photocatalysts. Furthermore, capture experiments and electron paramagnetic resonance (EPR) results revealed that superoxide radicals (·O₂^-) and photogenerated holes (h⁺) were the key active species in the photocatalytic degradation of RhB. Finally, an in-depth discussion of the photocatalytic degradation mechanism of the composite material was conducted.

首先采用共沉淀方法制备富锂锰基正极材料Li_1.2Mn_0.54Ni_0.13Co_0.13O₂原始样品(P-LRMO)，然后通过简单的湿化学法以及低温煅烧方法对其进行不同含量Ga₂O₃原位包覆。透射电子显微镜(TEM)以及X射线光电子能谱(XPS)结果表明在P-LRMO表面成功合成了Ga₂O₃包覆层。电化学测试结果表明：含有3%Ga₂O₃的改性材料G3-LRMO具有最优的电化学性能，其在0.1C倍率(电流密度为25 mA·g^-1)下首圈充放电比容量可以达到270.1 mAh·g^-1，在5C倍率下容量仍能保持127.4 mAh·g^-1，优于未改性材料的90.7 mAh·g^-1，表现出优异的倍率性能。G3-LRMO在1C倍率下循环200圈后仍有190.7 mAh·g^-1的容量，容量保持率由未改性前的72.9%提升至85.6%，证明Ga₂O₃包覆改性能有效提升富锂锰基材料的循环稳定性。并且，G3-LRMO在1C倍率下循环100圈后，电荷转移阻抗(R_ct)为107.7 Ω，远低于未改性材料的251.5 Ω，表明Ga₂O₃包覆层能提高材料的电子传输速率。

Two alkali-metal sulfamates nonlinear optical (NLO) crystals, Li(NH₂SO₃) and Na(NH₂SO₃), have been obtained through the facile evaporation method. Li(NH₂SO₃) crystallizes in the polar space group Pca2₁ (No.29). The structure of Li(NH₂SO₃) can be described as a 3D network formed by [LiO₄]^7- polyhedral connecting with NH₂SO₃^- tetrahedra through corner-sharing. Na(NH₂SO₃) crystallizes in the polar space group P2₁2₁2₁ (No.19). The structure of Na(NH₂SO₃) can be described as a 3D network formed by distorted [NaO₆]^11- octahedral connecting with NH₂SO₃^- tetrahedra through corner-sharing. The UV-Vis-near-infrared spectra demonstrate that Li(NH₂SO₃) and Na(NH₂SO₃) possessed large optical band gaps of 5.25 and 4.81 eV, respectively. Powder second-harmonic generation (SHG) measurements demonstrate that the SHG intensity of Li(NH₂SO₃) and Na(NH₂SO₃) were 0.32 times and 0.31 times that of KH₂PO₄, respectively. First-principles calculations confirm the nonlinear optical performance mainly derived from the synergistic effect of amino sulfonate anions and alkali metal oxide anionic polyhedra.