碳基金属及金属氧化物纳米催化剂协同催化性能研究
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摘要
本论文研究了碳纳米管和石墨烯负载金属及金属氧化物催化剂的协同催化性能研究,通过物理化学表征、催化反应实验、分子动力学(Molecular dynamics,MD)模拟和密度泛函理论(Density functional theory,DFT)计算来深入揭示催化剂体系的宏观催化性能,催化剂体系的结构、电子特性以及协同催化表现。
制备了碳纳米管负载CuO纳米粒子体系(CuO/CNTs) ,并研究了CuO/CNTs体系的催化性能。采用XRD、TEM和TG等多种表征手段分析CuO/CNTs的结构性质。结果发现,CuO/CNTs催化臭氧氧化效率比单独臭氧氧化效率提高了约60%,碳纳米管对CuO纳米粒子具有明显的协同效应,显著提高了水中罗丹明B的降解效率。电子顺磁共振波谱仪技术,证明了CuO/CNTs催化臭氧氧化过程产生高浓度的·OH,催化降解罗丹明B遵循自由基氧化机理。通过DFT计算发现,碳纳米管外壁C原子的p轨道和CuO纳米粒子中催化活性中心Cu原子的d轨道发生杂化作用,改变了CuO纳米粒子在催化过程的电子行为。由于碳管外壁的富电子性,CuO/CNTs催化臭氧氧化反应的过程中,电子从碳纳米管通过相界面转移到反应物,促进臭氧的分解和羟基自由基的生成。外电场的调控发现,在催化反应的过程中,碳纳米管和CuO之间的电子转移与外场是非线性关系,进一步印证了碳纳米管对CuO的催化反应具有协同作用。
制备了CuO纳米颗粒填充碳纳米管体系(CuO@CNTs) ,并研究了CuO@CNTs体系的催化性能。用XRD、TEM和TG等手段表征发现,CuO粒子分散在碳纳米管内壁。研究结果发现,CuO@CNTs催化效率比CuO/CNTs的催化效率高约8%,CuO@CNTs催化性能稳定。电子顺磁共振波谱仪技术,证明了CuO@CNTs催化臭氧氧化过程产生高浓度的·OH,催化臭氧氧化降解罗丹明B遵循自由基氧化机理。CuO@CNTs催化产生的·OH产物浓度和催化臭氧氧化降解罗丹明B的效率均高于CuO/CNTs。DFT计算发现,CuO@CNTs体系内部活性中心Cu原子和C原子之间发生p–d杂化。由于碳纳米管的限域作用,CuO粒子的离子键对电子的强局域化作用降低,可形成扩展价带结构,增加载流子的迁移能力,促进催化反应。碳纳米管对CuO的催化作用具有协同作用。碳纳米管管壁对外电场具有屏蔽作用,可使空腔内的催化反应免受外电场的影响。
制备了石墨烯负载Pt纳米粒子体系(Pt/graphene),并研究了Pt/graphene体系的催化性能。经过XRD、TEM、RS和AFM表征发现,Pt催化粒子可以均匀地分散在石墨烯上。考察Pt/graphene催化臭氧氧化降解2,4-二氯苯酚,以及pH和2,4-二氯苯酚初始浓度对催化性能的影响,结果发现Pt/graphene催化臭氧氧化的效率比单独臭氧氧化的效率约提高了65%,Pt/graphene的催化活性高,性能稳定。DFT计算发现,由于量子诱捕效应,Pt和石墨烯界面的相互作用降低了电子的界面转移阻力,促进了催化反应。外电场强度对Pt/graphene体系的调控作用研究进一步表明了,石墨烯和Pt之间的协同电子作用是是产生协同作用的原因。
通过使用具有不同功能的生物分子修饰石墨烯,可以制备出具有特定催化选择性和催化活性的石墨烯基催化剂复合材料。用亮氨酸分子和DNA非共价修饰石墨烯,并研究了修饰石墨烯基Pt纳米粒子体系的催化性能。亮氨酸在石墨烯上自组装形成稳定的二维氢键网络结构,最大吸附能是?0.31eV。亮氨酸吸附改变了石墨烯表面的局部电子和空穴的传输。ssDNA可在石墨烯表面充分展开与石墨烯形成稳定的π-π相互作用,吸附能是–15.810eV。研究了亮氨酸和DNA修饰石墨烯负载Pt粒子体系催化乙醇α-H分解反应所需的活化能,亮氨酸修饰的(0.433eV)低于未修饰的(0.518eV);ssDNA修饰的(0.853eV)高于未修饰的(0.518eV)。
This paper focuses on a systematic study of the mechanism and synergetic catalytic properties of carbon nanotubes (CNTs) based and graphene based metal and metal oxide catalysts. Detailed characterization, catalytic reaction experiments, molecular dynamics (MD) simulations and density functional theory (DFT) calculations were performed to reveal the mechanism and evaluate synergistic catalytic performance of above.
Carbon nanotube-supported CuO nanoparticle catalyst (CuO/CNTs) was prepared, and the catalytic property of CuO/CNTs was investigated. XRD, TEM, and TG were used to characterize the structural properties of the prepared CuO/CNTs system. CuO/CNTs catalyzed ozonation showed 60% higher removal rate than that of ozonation alone without CuO/CNTs. Through the study of electron paramagnetic resonance tests, it was found that high concentration of·OH was generated during CuO/CNTs catalyzed ozonation and degradation reaction of rhodamine B followed a radical oxidation mechanism. DFT calculations showed that p orbital of C atoms in the outer wall of CNTs hybridized with the d orbital of Cu atoms, electrons transferred from carbon nanotube, which is electron-rich CuO/CNTs interface, facilitating the decomposition of ozone molecules and the generation of hydroxyl radicals during reactions. Interfacial electron transfer is non-linear, which verified the synergetic effect of CNTs as revealed by the electric field regulation experiments.
CuO nanoparticles were encapsulated into CNTs to prepare carbon nanotube-filled CuO catalyst (CuO@CNTs), the catalytic propertiy of which was also investigated. XRD, TEM and TG was used to characterize the structure of CuO@CNTs, which showed that CuO particles are dispersed on the inside wall of carbon nanotube. CuO@CNTs showed a removal rate of about 8% higher than that of CuO/CNTs. The catalytic activity of CuO@CNTs is stable. Through the study of electron paramagnetic resonance, it was found that high concentration of·OH could be generated during CuO@CNTs catalyzed ozonation than with CuO/CNTs, and the degradation reaction followed a radical oxidation mechanism. DFT calculations showed that p-d hybridization occurs between the C atoms and Cu atoms of the CuO@CNTs composite. Due to the confinement effect, ionic bond of CuO delocalized, leading to extended valence band structure and higher migration of charge carriers, promoting the catalytic reactions. Studying the modulation effect of external electric field under different intensities on the electron transfer in the catalytic reaction, revealed that CNTs have a synergetic effect on the catalytic properties of CuO. It was found that carbon nanotubes can shield the external electric field to sustain the catalytic reation in the tube up to higher electric field intensity range that would not lead to the breakdown of carbon nanotube. This shielding effect of carbon nanotubes can be imployed to achieve confinded reaction complex environments.
Graphene-supported Pt nanoparticles catalyst (Pt/graphene) was prepared and used for degradation of 2,4-dichlorophenol to investigate its catalytic property. Pt/graphene was characterized by XRD, TEM, RS, and AFM, which shows that Pt nanoparticles dispersed on graphene. With Pt/graphene catalyzed ozonation the removal rate is about 65% higher than with ozonation alone. DFT calculations showed the interaction between Pt and graphene, and the quantum-trapping effect enable faster electron transfer throught phases, leading to superious catalytic effect. The regulation effect of external electric field on Pt/graphene system further verified that synergetic electronic interaction between graphene and Pt played an essential role for the synergetic effect on catalytic behavior of Pt.
Leucine and DNA molecules were used to functionalize graphene. Leucine molecules self-assembled on graphene and formed two-dimensional stable hydrogen bond network with a binding energy of ?0.31eV. The adsorpted leucine changed the local electronic properties of graphene. ssDNA extend fully on graphene with a stableπ-πstacking with the binding energy of–15.810eV. Functionalizing graphene with different biological molecules produces graphene based Pt particles. The transfer direction of electrons through interface was reversed and the electronic properties and redox of the functionalized graphene-based Pt nanoparticles catalyst was modified, regulating the catalytic selectivity and activity the catalyst. For Leucine-functionalized Pt/graphene catalyst, the energy barrier forα-dehydrogenation of ethanol is 0.433eV, which is lower than that of Pt/graphene (0.518eV). In comparison, ssDNA-functionalized Pt/graphene catalyst showed higher energy barrier of 0.853eV.
制备了碳纳米管负载CuO纳米粒子体系(CuO/CNTs) ,并研究了CuO/CNTs体系的催化性能。采用XRD、TEM和TG等多种表征手段分析CuO/CNTs的结构性质。结果发现,CuO/CNTs催化臭氧氧化效率比单独臭氧氧化效率提高了约60%,碳纳米管对CuO纳米粒子具有明显的协同效应,显著提高了水中罗丹明B的降解效率。电子顺磁共振波谱仪技术,证明了CuO/CNTs催化臭氧氧化过程产生高浓度的·OH,催化降解罗丹明B遵循自由基氧化机理。通过DFT计算发现,碳纳米管外壁C原子的p轨道和CuO纳米粒子中催化活性中心Cu原子的d轨道发生杂化作用,改变了CuO纳米粒子在催化过程的电子行为。由于碳管外壁的富电子性,CuO/CNTs催化臭氧氧化反应的过程中,电子从碳纳米管通过相界面转移到反应物,促进臭氧的分解和羟基自由基的生成。外电场的调控发现,在催化反应的过程中,碳纳米管和CuO之间的电子转移与外场是非线性关系,进一步印证了碳纳米管对CuO的催化反应具有协同作用。
制备了CuO纳米颗粒填充碳纳米管体系(CuO@CNTs) ,并研究了CuO@CNTs体系的催化性能。用XRD、TEM和TG等手段表征发现,CuO粒子分散在碳纳米管内壁。研究结果发现,CuO@CNTs催化效率比CuO/CNTs的催化效率高约8%,CuO@CNTs催化性能稳定。电子顺磁共振波谱仪技术,证明了CuO@CNTs催化臭氧氧化过程产生高浓度的·OH,催化臭氧氧化降解罗丹明B遵循自由基氧化机理。CuO@CNTs催化产生的·OH产物浓度和催化臭氧氧化降解罗丹明B的效率均高于CuO/CNTs。DFT计算发现,CuO@CNTs体系内部活性中心Cu原子和C原子之间发生p–d杂化。由于碳纳米管的限域作用,CuO粒子的离子键对电子的强局域化作用降低,可形成扩展价带结构,增加载流子的迁移能力,促进催化反应。碳纳米管对CuO的催化作用具有协同作用。碳纳米管管壁对外电场具有屏蔽作用,可使空腔内的催化反应免受外电场的影响。
制备了石墨烯负载Pt纳米粒子体系(Pt/graphene),并研究了Pt/graphene体系的催化性能。经过XRD、TEM、RS和AFM表征发现,Pt催化粒子可以均匀地分散在石墨烯上。考察Pt/graphene催化臭氧氧化降解2,4-二氯苯酚,以及pH和2,4-二氯苯酚初始浓度对催化性能的影响,结果发现Pt/graphene催化臭氧氧化的效率比单独臭氧氧化的效率约提高了65%,Pt/graphene的催化活性高,性能稳定。DFT计算发现,由于量子诱捕效应,Pt和石墨烯界面的相互作用降低了电子的界面转移阻力,促进了催化反应。外电场强度对Pt/graphene体系的调控作用研究进一步表明了,石墨烯和Pt之间的协同电子作用是是产生协同作用的原因。
通过使用具有不同功能的生物分子修饰石墨烯,可以制备出具有特定催化选择性和催化活性的石墨烯基催化剂复合材料。用亮氨酸分子和DNA非共价修饰石墨烯,并研究了修饰石墨烯基Pt纳米粒子体系的催化性能。亮氨酸在石墨烯上自组装形成稳定的二维氢键网络结构,最大吸附能是?0.31eV。亮氨酸吸附改变了石墨烯表面的局部电子和空穴的传输。ssDNA可在石墨烯表面充分展开与石墨烯形成稳定的π-π相互作用,吸附能是–15.810eV。研究了亮氨酸和DNA修饰石墨烯负载Pt粒子体系催化乙醇α-H分解反应所需的活化能,亮氨酸修饰的(0.433eV)低于未修饰的(0.518eV);ssDNA修饰的(0.853eV)高于未修饰的(0.518eV)。
This paper focuses on a systematic study of the mechanism and synergetic catalytic properties of carbon nanotubes (CNTs) based and graphene based metal and metal oxide catalysts. Detailed characterization, catalytic reaction experiments, molecular dynamics (MD) simulations and density functional theory (DFT) calculations were performed to reveal the mechanism and evaluate synergistic catalytic performance of above.
Carbon nanotube-supported CuO nanoparticle catalyst (CuO/CNTs) was prepared, and the catalytic property of CuO/CNTs was investigated. XRD, TEM, and TG were used to characterize the structural properties of the prepared CuO/CNTs system. CuO/CNTs catalyzed ozonation showed 60% higher removal rate than that of ozonation alone without CuO/CNTs. Through the study of electron paramagnetic resonance tests, it was found that high concentration of·OH was generated during CuO/CNTs catalyzed ozonation and degradation reaction of rhodamine B followed a radical oxidation mechanism. DFT calculations showed that p orbital of C atoms in the outer wall of CNTs hybridized with the d orbital of Cu atoms, electrons transferred from carbon nanotube, which is electron-rich CuO/CNTs interface, facilitating the decomposition of ozone molecules and the generation of hydroxyl radicals during reactions. Interfacial electron transfer is non-linear, which verified the synergetic effect of CNTs as revealed by the electric field regulation experiments.
CuO nanoparticles were encapsulated into CNTs to prepare carbon nanotube-filled CuO catalyst (CuO@CNTs), the catalytic propertiy of which was also investigated. XRD, TEM and TG was used to characterize the structure of CuO@CNTs, which showed that CuO particles are dispersed on the inside wall of carbon nanotube. CuO@CNTs showed a removal rate of about 8% higher than that of CuO/CNTs. The catalytic activity of CuO@CNTs is stable. Through the study of electron paramagnetic resonance, it was found that high concentration of·OH could be generated during CuO@CNTs catalyzed ozonation than with CuO/CNTs, and the degradation reaction followed a radical oxidation mechanism. DFT calculations showed that p-d hybridization occurs between the C atoms and Cu atoms of the CuO@CNTs composite. Due to the confinement effect, ionic bond of CuO delocalized, leading to extended valence band structure and higher migration of charge carriers, promoting the catalytic reactions. Studying the modulation effect of external electric field under different intensities on the electron transfer in the catalytic reaction, revealed that CNTs have a synergetic effect on the catalytic properties of CuO. It was found that carbon nanotubes can shield the external electric field to sustain the catalytic reation in the tube up to higher electric field intensity range that would not lead to the breakdown of carbon nanotube. This shielding effect of carbon nanotubes can be imployed to achieve confinded reaction complex environments.
Graphene-supported Pt nanoparticles catalyst (Pt/graphene) was prepared and used for degradation of 2,4-dichlorophenol to investigate its catalytic property. Pt/graphene was characterized by XRD, TEM, RS, and AFM, which shows that Pt nanoparticles dispersed on graphene. With Pt/graphene catalyzed ozonation the removal rate is about 65% higher than with ozonation alone. DFT calculations showed the interaction between Pt and graphene, and the quantum-trapping effect enable faster electron transfer throught phases, leading to superious catalytic effect. The regulation effect of external electric field on Pt/graphene system further verified that synergetic electronic interaction between graphene and Pt played an essential role for the synergetic effect on catalytic behavior of Pt.
Leucine and DNA molecules were used to functionalize graphene. Leucine molecules self-assembled on graphene and formed two-dimensional stable hydrogen bond network with a binding energy of ?0.31eV. The adsorpted leucine changed the local electronic properties of graphene. ssDNA extend fully on graphene with a stableπ-πstacking with the binding energy of–15.810eV. Functionalizing graphene with different biological molecules produces graphene based Pt particles. The transfer direction of electrons through interface was reversed and the electronic properties and redox of the functionalized graphene-based Pt nanoparticles catalyst was modified, regulating the catalytic selectivity and activity the catalyst. For Leucine-functionalized Pt/graphene catalyst, the energy barrier forα-dehydrogenation of ethanol is 0.433eV, which is lower than that of Pt/graphene (0.518eV). In comparison, ssDNA-functionalized Pt/graphene catalyst showed higher energy barrier of 0.853eV.
引文
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