Synthesis of Nano-Carbon Materials by High Pressure Solid-State Topochemical Polymerization
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摘要: 碳原子多样的杂化方式使得碳材料具有复杂的结构和性能。寻找并开发具有新结构的碳材料，实现碳材料的精准可控合成是碳材料研究的重要方向。高压（高于1 GPa）可以有效地压缩分子间距，促进不饱和分子发生聚合，为“自下而上”合成碳材料提供了新的策略与机遇。高压下的化学反应多为固相反应，反应分子受到晶格的约束，表现出拓扑化学反应的特点。这意味着可以通过控制反应物的晶体结构调控反应路线，进而合成具有特定结构和功能的碳材料。本文报道了利用高压固相拓扑聚合方法合成聚烯烃、聚炔化合物、金刚石基纳米线、碳纳米带、石墨烷以及高电荷离子型聚合物等多种碳材料的研究进展，并简要介绍高压下化学反应的特点与机制。Abstract: The various hybridization states of carbon atoms endow carbon materials with complex structures and properties. Finding and developing carbon materials with new structures and realizing accurate and controllable synthesis of carbon materials are important directions in the carbon materials research area. High pressure (above 1 GPa) can effectively reduce the intermolecular distances and promote the polymerizations of unsaturated molecules, which provides a new strategy and opportunity for “bottom-up” synthesis of carbon materials. The chemical reaction under high pressure is generally the solid phase reaction and the reaction molecules are constrained by the lattice, which shows the characteristics of topochemical reaction. This means that we can adjust the reaction routes by controlling the crystal structures of reactants to synthesize carbon materials with specific structures and functions. In this review, we report the progress in the synthesis of carbon materials by high pressure solid-state topochemical polymerization, such as polyolefin, acetylenic polymer, diamond-based carbon nanothreads, carbon nanoribbons, graphane and high-charge ionic polymers, and briefly introduce the characteristics and mechanism of chemical reaction under high pressure.
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图 1 在0.2 GPa、99 K时乙烯Ⅰ相（P21/n,
$C_{2h}^5$ , Z = 2）的晶体结构[40]（升压产生的各向异性压缩（沿b轴减小16.7%，沿a和c轴分别减小约2%）使沿a轴的最近邻分子的碳原子间距(3.527 Å)与位于晶胞顶点和中心的分子之间的碳原子间距（3.635 Å）相当）Figure 1. Crystal structure of ethylene in phase Ⅰ (P21/n,
$C_{2h}^5 $ ,Z = 2) at 0.2 GPa and 99 K[40] (This anisotropic compressibility generated by increasing pressure (the cell decreases by 16.7% along the b axis and about 2% along the a and c axis respectively) makes the distances between C atoms of the nearest neighbor molecules located along the a axis (3.527 Å) comparable to those between the molecules sitting on thevertex and at the center of the cell (3.635 Å).)
图 2 (a) 氘代丁炔二酸（deuterated ADCA，ADCA-d2）在8 GPa时的晶体结构[61]（绿色和紫色箭头分别代表C···C间距和O···D间距）；(b) 300 K、9 GPa时ADCA的分子动力学模拟结果[61]；(c) 从16 GPa回收的产物的晶体结构[61]
Figure 2. (a) Crystal structure of ADCA-d2 at 8 GPa[61] ( The green and purple arrows indicate the C···C and O···D distances respectively); (b) molecular dynamics simulation of ADCA at 300 K and 9 GPa[61]; (c) crystal structure of the product recovered from 16 GPa[61]
图 6 (a) 哒嗪在0.61 GPa时的局部π堆积结构[88]（dc为哒嗪环的质心距离；dp为平行平面之间的距离；Φ为哒嗪环之间的滑移角，由环的法向量和质心向量确定）；(b) 哒嗪沿a轴的堆积[88]；(c) 哒嗪在0 GPa、500 K下的反应示意图[88]
Figure 6. (a) π-stacking structure of pyridazine at 0.61 GPa[88]， in which dc is the centroid distance between pyridazine rings, dp is the distance between parallel planes, and Φ is the slippage angle between pyridazine rings, defined by the ring normal and centroid vectors; (b) the stacking of pyridazine along a-axis[88]; (c) diagram of the reaction of pyridazine at 30 GPa and 500 K[88]
图 7 (a) s-三嗪在室温高压下的原位X射线衍射[89]（D表示降压过程）；(b) 在573 K、10.2 GPa下回收产物的X射线衍射图像[89]；(c) s-三嗪在12.1 GPa下的晶体结构[89]；(d)反应路径中各阶段的焓变（红线和黑线分别表示分步和协同反应过程）[89]；(e) s-三嗪的前线分子轨道[89]
Figure 7. (a) In situ XRD of s-triazine at high pressure and room temperature[89], in which D represents the decompression process;(b) XRD of the product recovered from 573 K and 10.2 GPa[89]; (c) the crystal structure of s-triazine at 12.1 GPa[89];(d) enthalpy versus step curves of each stage in the reaction path (Red and black lines represent the stepwise and concerted process, respectively)[89]; (e) molecular orbitals of s-triazine[89]
图 11 (a) C10H8-C10F8共晶的晶体结构[94]；(b) [4+2]环加成聚合路径[94]；(c) “2A-tube”聚合路径[94]；(d) Friedrich等[95]提出的聚合路径
Figure 11. (a) Crystal structure of C10H8-C10F8[94]; (b) the [4+2] cycloaddition polymerization path[94]; (c) “2A-tube” polymerization path[94]; (d) the polymerization path proposed by Friedrich et al.[95]
图 12 (a) DPB的反应示意图（RT代表室温）[99]；(b) DPB在10 GPa下的晶体结构（D1、D2、D3为原子间距）[99]；(c) 相关反应的几何结构（1,4-加成反应中，R1,4′为分子间1位和4′位炔碳原子之间的距离，D为取代基团（−R）之间的距离，
$\varphi $ 为单体分子在堆积方向上的倾斜角）[99] ；(d) GNR-1和GNR-2的结构模型[99]Figure 12. (a) Reaction diagram of DPB, in which RT represents room temperature[99]; (b) crystal structure of DPB at 10 GPa, in which D1、D2、D3 are the distances between atoms[99]; (c) geometric structures of the relevant reactions ( In 1,4-addition reaction, R1,4′ is the intermolecular distance between 1 and 4′ alkynyl carbon atoms, D is the distance between the substituent groups (−R), and
$\varphi $ is the tilt angle of the monomer molecules in the stacking direction.)[99] ; (d) structural models of GNR-1 and GNR-2[99]
图 14 (a) 常压室温下偶氮苯的晶体结构[105]；(b) 17.1 GPa时A层和B层中偶氮苯分子之间的距离[105]（C1、C2′、C3、C4、C5、C6′、N1′、N2′为原子序号）；(c) A层偶氮苯通过HDA反应生成CNR-A和B层偶氮苯通过对聚反应生成CNR-B[105]；(d) 聚偶氮苯的晶体结构[105]
Figure 14. (a) Crystal structure of azobenzene at atmospheric pressure and room temperature[105]; (b) the distance between azobenzene molecules in A and B layers at 17.1 GPa[105], in which C1, C2′, C3, C4, C5, C6′, N1′ and N2′ are atom numbers ; (c) the A-layer azobenzene forms CNR-A by HDA reaction and the B-layer azobenzene forms CNR-B by para-polymerization reaction[105] ; (d) crystal structure of polyazobenzene[105]
图 15 (a) 通过高分辨气相色谱-质谱联用技术在25 GPa回收的聚偶氮苯中检测到的主要低聚物及其含量[105]；(b)同位素标记的低聚物的质谱和相应的分子结构（t代表保留时间）[105]；(c) 通过高分辨气相色谱-质谱联用技术在物质的量的比为1∶1的C12H10N2-C12D10N2混合物的聚合产物中检测到H和D共标记的低聚物以及这些化合物与CNR-A/CNR-B的关系[105]
Figure 15. (a) The main oligomers and their contents detected by HRGC-MS in polyazobenzene recovered from 25 GPa[105]; (b) mass spectrum and corresponding molecular structures of isotopically labeled oligomers (t represents retention time)[105]; (c) H and Dcolabeled oligomers detected by HRGC-MS in the polymerization products of mixture of C12H10N2-C12D10N2with a molar ratio of 1∶1 and the relationship between these compounds and CNR-A/CNR-B[105]
图 16 (a) 5.7 GPa下乙炔的晶体结构[109]；(b) 10 GPa时顺式聚乙炔聚合成石墨烷的分子动力学模拟（PA代表顺式聚乙炔，PA后的数字代表计算的代数，10 GPa-PA-1代表10 GPa时计算得到的顺式聚乙炔结构）[109]；(c) 样品P2的固态核磁共振[109]；(d) 氘代样品P2的中子对分布函数的实验数据和动力学模拟的结构模型的对分布函数计算结果[109]
Figure 16. (a) Crystal structure of ethyne at 5.7 GPa[109]; (b) meta-dynamic simulation of the polymerization of cis-polyacetylene into graphane at 10 GPa (PA represents cis-PA, and the numbers following PA are the generation numbers. 10 GPa-PA-1 is the structure of cis-polyacetylene calculated at 10 GPa.)[109]; (c) solid-state NMR of sample P2[109]; (d) the neutron pair distribution function (PDF) experiment data of deuterated sample P2 and the calculated PDF of selected structural models of the dynamic simulations[109]
图 18 (a) 原料CaC2以及通过巴黎-爱丁堡压机在26 GPa下合成的聚合产物的水解产物总离子色谱[118]；(b) 30 GPa时分子动力学模拟的CaC2结构[118]
Figure 18. (a) Total ion chromatography of the raw material CaC2 and the hydrolysis products of polymerization product synthesized by the Paris-Edinburgh cell at 26 GPa[118]; (b) structure of CaC2 simulated by meta-dynamics at 30 GPa[118]
图 19 (a) 高压下Li2C2的相变及反应过程[119]；(b) Li2C2在高压下的理论和实验红外光谱[119]；(c) 水解产物中各种碳氢化合物的相对含量以及化学计量比[119]
Figure 19. (a) Phase transition and reaction process of Li2C2 under high pressure[119]; (b) theoretical and experimental infrared spectra of Li2C2 under high pressure[119]; (c) relative content and stoichiometry of hydrocarbons in the hydrolysis product[119]
图 20 (a) 准谐波近似（quasi-harmonic approximation ，QHA）理论计算得到的Li-C相图[122]（nLi/(nLi+nC)表示Li在Li-C化合物中的比例）；Li2C2在(b) 27.5GPa和(c) 36.5 GPa下的高温原位X射线粉末衍射谱[122]；(d) 27.5 GPa、1696 K时LiC2和(e) 36.5 GPa、2010 K时Li3C4的Rietveld精修结果[122]
Figure 20. (a) Phase diagrams of Li-C calculated by quasi-harmonic approximation (QHA)[122], in which nLi/(nLi+nC) represents the proportion of Li in Li-C compound; in situ high temperature X-ray powder diffraction pattern of Li2C2 at (b) 27.5 GPa and(c) 36.5 GPa[122]; rietveld refinement results of (d) LiC2 at 27.5 GPa, 1696 K and (e) Li3C4 at 36.5 GPa, 2010 K[122]
图 21 (a) NaC2H的高压反应示意图[123]；(b) 临界压力下NaC2H的晶体结构（d1、d2、d3为原子间距[123]）；(c)空气、NaC2H以及20 GPa下回收样品的水解产物的总离子色谱、各组分的百分比以及与NIST谱的对比[123]（m/z代表质荷比）；(d) 二聚及后续H转移过程的反应路线[123]
Figure 21. (a) Diagram of high-pressure reaction of NaC2H[123]; (b) the crystal structure of NaC2H under critical pressure[123], in which d1, d2, d3 are the distances between atoms; (c) total ion chromatography, percentages of each component and comparison with NIST spectrometry of air, raw materials and hydrolysates of samples recovered from 20 GPa[123], in which m/z represents mass-to-charge ratio; (d) reaction route of dimerization and subsequent H-transfer process[123]
图 22 (a) 高压下 K3Fe(CN)6的晶格参数[131]； (b) 1.7 GPa（左）和4.4 GPa（右）时K3Fe(CN)6的晶体结构和
${\mathrm{Fe(CN)}} _6^{3-} $ 的局部结构[133]；(c) 高压下K3Fe(CN)6的相变和化学反应过程[133]Figure 22. (a) Lattice parameters of K3Fe(CN)6 under high pressure[131]; (b) the crystal structure of K3Fe(CN)6 and local structure of
${\mathrm{Fe(CN)}} _6^{3-} $ at 1.7 GPa (left) and 4.4 GPa (right)[133]; (c) phase transition and chemical reaction process of K3Fe(CN)6 under high pressure[133]
图 24 (a) 20.6 GPa时CD3CN的晶体结构模型以及可能的氢转移路线[141]（C1、C2、D1、D2为原子序号）；(b) 通过分子动力学计算得到的35 GPa时乙腈的反应过程[141]；(c) 乙腈在高压下的相变及聚合的示意图[141]
Figure 24. (a) The crystal structure model of CD3CN at 20.6 GPa and possible H-transfer routes[141], in which C1, C2, D1, D2 are atom numbers; (b) the possible reaction process of acetonitrile at 35 GPa calculated by meta-dynamics[141]; (c) diagram of phase transition and polymerization of acetonitrile under high pressure[141]
图 25 (a) 2-丁炔在高压下的氢转移过程（d1为原子间距）[142]；（b）密度泛函理论计算优化后的12.2 GPa时2-丁炔的晶体结构[142]；(c) 化学键和弱相互作用的相互作用区域指示函数（interaction region indication，IRI）研究[142]，IRI为1.1；(d) NEB计算中2-丁炔沿d1的氢转移过程[142]（C1、C1′、C2、C2′、H、H′为原子序号，NICS(1)_ZZ表示在6元环过渡态质心上方1 Å处环平面法向上的NICS投影）
Figure 25. (a) Hydrogen transfer diagram of 2-butylene[142], in which d1 is the distance between atoms; (b) the crystal structure of2-butylene at 12.2 GPa after DFT optimization[142]; (c) interaction region indication (IRI) study of chemical bonds and weak interactions[142], IRI equivalent is 1.1; (d) hydrogen transfer process of 2-butylene along d1 in NEB calculation[142] ( C1, C1′, C2, C2′, H and H′ are atom numbers. NICS(1)_ZZ represents NICS projection on the normal vector of the ring plane of the atom at 1 Å above mass center of the 6-member ring intermediate state.)
表 1 不同反应体系中压力诱导聚合的分子间阈值距离
Table 1. Intermolecular threshold distances for pressure induced polymerization of different molecules
Molecules d(C∙∙∙C)min/Å Reaction pressure/GPa Functional group Acetylene[109] 3.1 5.7 Alkynyl Acetylenedicarboxylic acid[61] 3.1 8 Alkynyl Monosodium acetylide[123] 2.9 14 Alkynyl Calcium acetylide[118] 2.9 20 Alkynyl Benzene[37] 2.8 18 Phenyl Benzene-hexafluorobenzene cocrystal[111] 2.8 20 Phenyl 2,5-furandicarboxylic acid[93] 2.8 11 Furan Azobenzene-layer B[105] 3.18 18 Phenyl Azobenzene-layer A[105] 3.0 18 Azo, phenyl 1,4-diphenylbutadiyne[99] 3.2 10 Alkynyl, phenyl 1,3,5-triethynylbenzene[100] 3.4 4 Alkynyl, phenyl 
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