层状阴离子粘土设计合成、催化性能及计算模拟研究
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摘要
层状阴离子粘土(LDHs)是一种具有特殊层状构型的功能材料,一直受到学术界和工业界的关注。其组成通式为:[M_(1-x)~(2+)M_x~(3+)(OH)_2](A~(n-))_(x/n)·mH_2O。因为LDHs层板M~(2+)和M~(3+)以及层间阴离子A~(n-)的可调配性,使得LDHs材料的结构与功能具有多变性,因此LDHs材料在催化、吸附分离、医药、PVC热稳定剂等领域得到广泛应用。本研究工作以“水相重整制氢”与“原位气相加氢”两类新型催化反应为功能导向,对LDHs材料进行设计合成、性能评价以及计算模拟研究。
以“制氢/加氢”为功能导向进行LDHs材料设计合成根据“乙二醇水相重整制氢”与“苯甲酸(甲酯)原位气相加氢”催化反应要求,对催化剂活性组分进行设计调配。调变金属离子摩尔比,采用共沉淀法合成系列NiSnAl、NiMgAl以及CuMnAl-LDHs材料。然后用XRD、TG-DTA、BET、TPR-MS、SEM、EDS等手段对合成材料进行微观结构、热稳定性以及还原特性表征。本文首次将LDHs材料通过“直接H_2还原/活化”法构筑的金属负载型催化剂用于“制氢/加氢”催化反应,明显提高了催化性能。并依据XRD、TPR-MS表征结果,提出了LDHs材料构筑金属负载型催化剂的“直接H_2还原/活化”机制。
生物质衍生物水相重整制氢研究以葡萄糖或多元醇等生物质衍生物作为原料制备清洁、高效的氢能,是目前国内外制氢研究的热点。本文以乙二醇水溶液作为反应物,以Ni基LDHs材料作为催化剂,于500K下通过水相重整反应制氢。研究表明,采用Sn或者Mg对NiAl-LDHs进行修饰,都能提高其制氢活性以及选择性。究其原因,前者主要形成了Ni_3Sn合金,而后者主要是增加了载体的碱性。综合制氢活性与选择性,Ni_(20)SnAl_7-LDHs衍生催化剂表现较佳,H_2选择性接近100%,H_2产率为292.01μmol/min。并且,该催化剂显示出良好的稳定性,稳定时间达到120 h以上。以LDHs为前躯体制备的新型催化剂与Dumesic等报道的Pt/γ-Al_2O_3以及Sn-Raney Ni催化剂活性及稳定性相当。
苯甲酸(甲酯)原位气相加氢合成苯甲醛研究首次将“甲醇水蒸气重整制氢”与“苯甲酸(甲酯)气相加氢”进行反应耦合,高选择性地制备苯甲醛。为实现该新型“制氢/加氢”耦合反应,本文以CuMnAl-LDHs为前躯体制备了双功能催化剂。在最佳反应条件下,苯甲醛选择性可达到95.63%,其选择性要明显优于传统的外加氢方法。并根据产物分布提出了苯甲酸(甲酯)“原位”气相加氢反应机制。该反应体系由于不需要外加氢气,因此简化了反应工艺,避免了H_2在生产、运输、存储等环节存在的困难。
LDHs材料结构与功能的计算模拟研究LDHs材料结构复杂:原子种类多、可调变性强、键型多样;层板中存在离子键和共价键,主客体又以静电、氢键和范德华作用力相结合。因此,采用单一模型和方法很难对LDHs材料结构与性能进行深入理论研究。本文采用密度泛函理论(DFT)、分子动力学模拟(MD)以及物理静电模型(EPM)相结合,从不同模拟尺度与精度对无机层状功能材料(LDHs)的结构与能量进行模拟计算。研究简单客体CO_3~(2-)、SO_4~(2-)、CrO_4~(2-)、F~-、Cl~-、Br~-、I~-、OH~-、NO_3~-以及复杂药物阴离子(DIF)插层LDHs材料的层间结构特点、主客体超分子作用细节以及电子转移状况;考察水分子在LDHs限域空间中的分布形态、氢键形成情况;关联其热稳定性、离子交换以及水合膨胀等重要物化特性;为新型LDHs材料的分子设计提供理论依据。
Layered double hydroxides(LDHs) have been attracting attention of scientists and academe as a kind of materials with special structure and properties.It is generally expressed in the formula:[M~(2+)_(1-x) M~(3+)_x(OH)_2](A~(n-))_(x/n)·mH_2O.Because M~(2+) and M~(3+) in the layer-sheets and anions(A~(n-)) in the gallery are flexibly controllable,and the structure and properties of LDHs are changeable,it can be used for the design of functional materials.LDHs are widely used in catalysis,adsorption-separation, medicine,PVC stability,dope,oil-exploitation and so on.
Under the guide of hydrogen production from aqueous-phase reforming of ethylene glycol and "in situ" hydrogenation of methyl benzoate,the design and synthesis, catalytic performance and computer simulation of layered double hydroxides were carried out.
The total thesis was divided into four sections:
(1) The design and synthesis of LDHs based under the guide of hydrogen production and hydrogenation reaction
According to the catalytic requirement of hydrogen production from aqueousphase reforming of ethylene glycol and "in situ" hydrogenation of methyl benzoate or benzoic acid,we designed and filtered the activation components of catalysts. Changing the mol.ratio of metal ions,a series of NiSnAl,NiMgAl,and CuMnAl-LDHs materials were synthesized with a coprecipitation method.And then,the structure,thermal stabilities,and reductive properties were characterized by XRD, TG-DTA,BET,TPR-MS,SEM,EDS technologies.
LDHs materials must be changed into the metal supported catalysts in the hydrogen production and hydrogenation reaction.The traditional pathway of LDHs derived catalysts was that LDHs containing transition metals are first calcined,and then are reduced under H_2 atmosphere.In this study,a new-typed reductive method,direct H_2 reduction of LDHs,was proposed to construct the metal supported catalysts.The performance was obviously promoted using the catalysts reduced by direct H_2 reduction method.At last,the reduction and activation mechanism of LDHs based metal supported catalysts was proposed against the XRD and TPR-MS characterization results.
(2) Hydrogen production from aqueous-phase reforming of biomass-derived hydrocarbons
Recently,the clean and effective hydrogen energy is produced by glycose or alcohol as the reactant,which is the hotspot of research for hydrogen production.In this study,hydrogen production by aqueous-phase reforming of biomass-derived ethylene glycol(EG) was tested at near 500 K over the modified NiAl-LDHs derived catalysts.The results showed that the activity and selectivity of H_2 were improved when Sn or Mg modified to Ni/Al-LDHs.The reasons for H_2 production selectivity and activation promoted,the former was likely related with the Ni_3Sn alloy conformed,and the later was likely related with the alkali supports.
H_2 selectivity reached near 100%and H_2 production rate was 292.01μmol/min over Ni_(20)SnAl_7-HT derived catalyst.Moreover,the catalyst displayed a good stability, reaching above 120 h.The H_2 selectivity and stabilities of Sn modified Ni-LDHs derived catalyst were equal to the performance of Pt/γ-Al_2O_3 and Sn-Raney Ni catalysts reported by Dumesic et al.
(3) 'In situ' hydrogenation of methyl benzoate(benzoic acid) to benzaldehyde
The coupling reaction between hydrogen production from steaming reforming of methanol and hydrogenation of methyl benzoate(benzoic acid),for the first time,was proposed to produce benzaldehyde.In order to realize this new-typed coupling reaction,the Cu component was designed for steaming reforming of methanol,and the Mn component was designed for hydrogenation of methyl benzoate(benzoic acid). The bi-functional catalysts were prepared with CuMnAl-LDHs as precursors.Cu-Mn catalyst displayed a good catalytic performance,and the selectivity of benzaldehyde reaches 95.63%,which was superior to the traditional hydrogenation methods.The mechanism of 'in situ' hydrogenation was proposed according to the production distribution and catalysts characterization.'In situ' hydrogenation method could predigest the reaction craftwork because it needn't additional H_2,so it can avoid the difficulty in production,transport,and storage of H_2.
(4) Computer simulation of the structure and properties of LDHs
The structure of LDHs was complicated because the layers existed electrovalent bond and covalent bond,and the interactions of host-guest included static electricity effect,hydrogen bonding and van der waals force.So theoretical studies of the structure and properties of LDHs were difficult with single model and method.The structure parameters and energies of LDHs were calculated with density functional theory(DFT),molecular dynamics(MD),and electrostatic potential model(EPM) from different dimensions and accuracies.The interlayer structure characters, host-guest interaction,electron transfer of CO_3~(2-),SO_4~(2-),CrO_4~(2-),F~-,Cl~-,Br~-,I~-,OH~-, NO_3~- and drug molecule(DIF) intercalated LDHs were studied.Moreover,the distribution,hydrogen-bonding of interlayer anions and water molecules were discussed.And ion-exchange properties,heat stabilities,hydration and swelling properties were concluded according to the calculational and experimental results. The computer simulation provided theoretical supporting for molecule design of new-typed LDHs materials.
以“制氢/加氢”为功能导向进行LDHs材料设计合成根据“乙二醇水相重整制氢”与“苯甲酸(甲酯)原位气相加氢”催化反应要求,对催化剂活性组分进行设计调配。调变金属离子摩尔比,采用共沉淀法合成系列NiSnAl、NiMgAl以及CuMnAl-LDHs材料。然后用XRD、TG-DTA、BET、TPR-MS、SEM、EDS等手段对合成材料进行微观结构、热稳定性以及还原特性表征。本文首次将LDHs材料通过“直接H_2还原/活化”法构筑的金属负载型催化剂用于“制氢/加氢”催化反应,明显提高了催化性能。并依据XRD、TPR-MS表征结果,提出了LDHs材料构筑金属负载型催化剂的“直接H_2还原/活化”机制。
生物质衍生物水相重整制氢研究以葡萄糖或多元醇等生物质衍生物作为原料制备清洁、高效的氢能,是目前国内外制氢研究的热点。本文以乙二醇水溶液作为反应物,以Ni基LDHs材料作为催化剂,于500K下通过水相重整反应制氢。研究表明,采用Sn或者Mg对NiAl-LDHs进行修饰,都能提高其制氢活性以及选择性。究其原因,前者主要形成了Ni_3Sn合金,而后者主要是增加了载体的碱性。综合制氢活性与选择性,Ni_(20)SnAl_7-LDHs衍生催化剂表现较佳,H_2选择性接近100%,H_2产率为292.01μmol/min。并且,该催化剂显示出良好的稳定性,稳定时间达到120 h以上。以LDHs为前躯体制备的新型催化剂与Dumesic等报道的Pt/γ-Al_2O_3以及Sn-Raney Ni催化剂活性及稳定性相当。
苯甲酸(甲酯)原位气相加氢合成苯甲醛研究首次将“甲醇水蒸气重整制氢”与“苯甲酸(甲酯)气相加氢”进行反应耦合,高选择性地制备苯甲醛。为实现该新型“制氢/加氢”耦合反应,本文以CuMnAl-LDHs为前躯体制备了双功能催化剂。在最佳反应条件下,苯甲醛选择性可达到95.63%,其选择性要明显优于传统的外加氢方法。并根据产物分布提出了苯甲酸(甲酯)“原位”气相加氢反应机制。该反应体系由于不需要外加氢气,因此简化了反应工艺,避免了H_2在生产、运输、存储等环节存在的困难。
LDHs材料结构与功能的计算模拟研究LDHs材料结构复杂:原子种类多、可调变性强、键型多样;层板中存在离子键和共价键,主客体又以静电、氢键和范德华作用力相结合。因此,采用单一模型和方法很难对LDHs材料结构与性能进行深入理论研究。本文采用密度泛函理论(DFT)、分子动力学模拟(MD)以及物理静电模型(EPM)相结合,从不同模拟尺度与精度对无机层状功能材料(LDHs)的结构与能量进行模拟计算。研究简单客体CO_3~(2-)、SO_4~(2-)、CrO_4~(2-)、F~-、Cl~-、Br~-、I~-、OH~-、NO_3~-以及复杂药物阴离子(DIF)插层LDHs材料的层间结构特点、主客体超分子作用细节以及电子转移状况;考察水分子在LDHs限域空间中的分布形态、氢键形成情况;关联其热稳定性、离子交换以及水合膨胀等重要物化特性;为新型LDHs材料的分子设计提供理论依据。
Layered double hydroxides(LDHs) have been attracting attention of scientists and academe as a kind of materials with special structure and properties.It is generally expressed in the formula:[M~(2+)_(1-x) M~(3+)_x(OH)_2](A~(n-))_(x/n)·mH_2O.Because M~(2+) and M~(3+) in the layer-sheets and anions(A~(n-)) in the gallery are flexibly controllable,and the structure and properties of LDHs are changeable,it can be used for the design of functional materials.LDHs are widely used in catalysis,adsorption-separation, medicine,PVC stability,dope,oil-exploitation and so on.
Under the guide of hydrogen production from aqueous-phase reforming of ethylene glycol and "in situ" hydrogenation of methyl benzoate,the design and synthesis, catalytic performance and computer simulation of layered double hydroxides were carried out.
The total thesis was divided into four sections:
(1) The design and synthesis of LDHs based under the guide of hydrogen production and hydrogenation reaction
According to the catalytic requirement of hydrogen production from aqueousphase reforming of ethylene glycol and "in situ" hydrogenation of methyl benzoate or benzoic acid,we designed and filtered the activation components of catalysts. Changing the mol.ratio of metal ions,a series of NiSnAl,NiMgAl,and CuMnAl-LDHs materials were synthesized with a coprecipitation method.And then,the structure,thermal stabilities,and reductive properties were characterized by XRD, TG-DTA,BET,TPR-MS,SEM,EDS technologies.
LDHs materials must be changed into the metal supported catalysts in the hydrogen production and hydrogenation reaction.The traditional pathway of LDHs derived catalysts was that LDHs containing transition metals are first calcined,and then are reduced under H_2 atmosphere.In this study,a new-typed reductive method,direct H_2 reduction of LDHs,was proposed to construct the metal supported catalysts.The performance was obviously promoted using the catalysts reduced by direct H_2 reduction method.At last,the reduction and activation mechanism of LDHs based metal supported catalysts was proposed against the XRD and TPR-MS characterization results.
(2) Hydrogen production from aqueous-phase reforming of biomass-derived hydrocarbons
Recently,the clean and effective hydrogen energy is produced by glycose or alcohol as the reactant,which is the hotspot of research for hydrogen production.In this study,hydrogen production by aqueous-phase reforming of biomass-derived ethylene glycol(EG) was tested at near 500 K over the modified NiAl-LDHs derived catalysts.The results showed that the activity and selectivity of H_2 were improved when Sn or Mg modified to Ni/Al-LDHs.The reasons for H_2 production selectivity and activation promoted,the former was likely related with the Ni_3Sn alloy conformed,and the later was likely related with the alkali supports.
H_2 selectivity reached near 100%and H_2 production rate was 292.01μmol/min over Ni_(20)SnAl_7-HT derived catalyst.Moreover,the catalyst displayed a good stability, reaching above 120 h.The H_2 selectivity and stabilities of Sn modified Ni-LDHs derived catalyst were equal to the performance of Pt/γ-Al_2O_3 and Sn-Raney Ni catalysts reported by Dumesic et al.
(3) 'In situ' hydrogenation of methyl benzoate(benzoic acid) to benzaldehyde
The coupling reaction between hydrogen production from steaming reforming of methanol and hydrogenation of methyl benzoate(benzoic acid),for the first time,was proposed to produce benzaldehyde.In order to realize this new-typed coupling reaction,the Cu component was designed for steaming reforming of methanol,and the Mn component was designed for hydrogenation of methyl benzoate(benzoic acid). The bi-functional catalysts were prepared with CuMnAl-LDHs as precursors.Cu-Mn catalyst displayed a good catalytic performance,and the selectivity of benzaldehyde reaches 95.63%,which was superior to the traditional hydrogenation methods.The mechanism of 'in situ' hydrogenation was proposed according to the production distribution and catalysts characterization.'In situ' hydrogenation method could predigest the reaction craftwork because it needn't additional H_2,so it can avoid the difficulty in production,transport,and storage of H_2.
(4) Computer simulation of the structure and properties of LDHs
The structure of LDHs was complicated because the layers existed electrovalent bond and covalent bond,and the interactions of host-guest included static electricity effect,hydrogen bonding and van der waals force.So theoretical studies of the structure and properties of LDHs were difficult with single model and method.The structure parameters and energies of LDHs were calculated with density functional theory(DFT),molecular dynamics(MD),and electrostatic potential model(EPM) from different dimensions and accuracies.The interlayer structure characters, host-guest interaction,electron transfer of CO_3~(2-),SO_4~(2-),CrO_4~(2-),F~-,Cl~-,Br~-,I~-,OH~-, NO_3~- and drug molecule(DIF) intercalated LDHs were studied.Moreover,the distribution,hydrogen-bonding of interlayer anions and water molecules were discussed.And ion-exchange properties,heat stabilities,hydration and swelling properties were concluded according to the calculational and experimental results. The computer simulation provided theoretical supporting for molecule design of new-typed LDHs materials.
引文
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