The Experts below are selected from a list of 306 Experts worldwide ranked by ideXlab platform
Feng-shou Xiao - One of the best experts on this subject based on the ideXlab platform.
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Design Synthesis of ITE Zeolite Using Nickel–Amine Complex as an Efficient Structure-Directing Agent
ACS Applied Materials & Interfaces, 2018Co-Authors: Qinming Wu, Anmin Zheng, Xiangju Meng, Liang Wang, Wei Chen, Feng-shou XiaoAbstract:Modern methodologies for synthesizing zeolites typically involve the employment of costly organic structure-directing agents. Herein, we report the design synthesis of aluminosilicate zeolite with ITE structure using an inexpensive nickel–Amine Complex (nickel–pentaethylenexAmine) as a novel structure-directing agent. Characterizations including X-ray diffraction, scanning electron microscopy, N2 sorption isotherms, and 27Al magic-angle spinning NMR techniques show that the ITE zeolite has high crystallinity, perfect crystals, large surface area, and abundant aluminum species in the framework. More importantly, catalytic tests on the hydrogenation of CO2 into methane show that the Ni–ITE zeolite exhibits better catalytic performance than aluminosilicate-supported and silica-supported nickel catalysts. Obviously, the use of nickel–Amine Complex offers an alternative and facile way to synthesize aluminosilicate zeolites.
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design synthesis of ite zeolite using nickel Amine Complex as an efficient structure directing agent
ACS Applied Materials & Interfaces, 2018Co-Authors: Shichao Han, Anmin Zheng, Xiangju Meng, Liang Wang, Wei Chen, Jian Zhang, Longfeng Zhu, Chuanhong Jin, Feng-shou XiaoAbstract:Modern methodologies for synthesizing zeolites typically involve the employment of costly organic structure-directing agents. Herein, we report the design synthesis of aluminosilicate zeolite with ITE structure using an inexpensive nickel–Amine Complex (nickel–pentaethylenexAmine) as a novel structure-directing agent. Characterizations including X-ray diffraction, scanning electron microscopy, N2 sorption isotherms, and 27Al magic-angle spinning NMR techniques show that the ITE zeolite has high crystallinity, perfect crystals, large surface area, and abundant aluminum species in the framework. More importantly, catalytic tests on the hydrogenation of CO2 into methane show that the Ni–ITE zeolite exhibits better catalytic performance than aluminosilicate-supported and silica-supported nickel catalysts. Obviously, the use of nickel–Amine Complex offers an alternative and facile way to synthesize aluminosilicate zeolites.
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Design and Synthesis of a Catalytically Active Cu-SSZ-13 Zeolite from a Copper-Amine Complex Template
Chinese Journal of Catalysis, 2012Co-Authors: Limin Ren, Xiangju Meng, Longfeng Zhu, Yibo Zhang, Shangjing Zeng, Qi Sun, Haiyan Zhang, Chengguang Yang, Xiangguang Yang, Feng-shou XiaoAbstract:The modern synthesis of zeolites typically uses organic structure-directing agents. Therefore, the developing of new templates is part of zeolite research. The design and synthesis of Cu-SSZ-13 using a novel template of a low-cost copper Amine Complex (Cu2+ coordinated with tetraethylenepentAmine) were reported, where the copper Amine Complex is both a template for synthesizing the SSZ-13 structure and a source of copper species in the zeolite. The calculated size of the Complex (0.728 nm x 0.922 nm) matches well with the CHA cages (0.73 nm x 1.2 nm), which are the building units of the SSZ-13 zeolite. Various techniques were used to investigate the chemical and physical properties of the synthesized zeolite. The results showed that the sample has the SSZ-13 zeolite structure, high crystallinity, adjustable Si/Al ratios, and controllable copper loading. Catalytic tests using the selective catalytic reduction of NOx with NH3 showed that the Cu-SSZ-13 was a superior catalyst, and it can be important for the abatement of environmentally harmful NOx.
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designed copper Amine Complex as an efficient template for one pot synthesis of cu ssz 13 zeolite with excellent activity for selective catalytic reduction of nox by nh3
Chemical Communications, 2011Co-Authors: Chengguang Yang, Xiangju Meng, Haiyan Zhang, Yanmei Chen, Caijin Li, Faisal Nawaz, Feng-shou XiaoAbstract:Low-cost copper–Amine Complex was rationally designed to be a novel template for one-pot synthesis of Cu-SSZ-13 zeolites. Proper confirmation and appropriate size make this Complex fit well with CHA cages as an efficient template. The products exhibit superior catalytic performance on NH3-SCR reaction.
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Designed copper–Amine Complex as an efficient template for one-pot synthesis of Cu-SSZ-13 zeolite with excellent activity for selective catalytic reduction of NOx by NH3
Chemical communications (Cambridge England), 2011Co-Authors: Limin Ren, Xiangju Meng, Longfeng Zhu, Qi Sun, Haiyan Zhang, Chengguang Yang, Yanmei Chen, Faisal Nawaz, Feng-shou XiaoAbstract:Low-cost copper–Amine Complex was rationally designed to be a novel template for one-pot synthesis of Cu-SSZ-13 zeolites. Proper confirmation and appropriate size make this Complex fit well with CHA cages as an efficient template. The products exhibit superior catalytic performance on NH3-SCR reaction.
Sharon Hammesschiffer - One of the best experts on this subject based on the ideXlab platform.
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proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton coupled electron transfer in a solvated phenol Amine Complex
Journal of Physical Chemistry B, 2016Co-Authors: Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon HammesschifferAbstract:Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer (PCET) in a phenol–Amine Complex in solution were performed. The electronic potential energy surfaces were generated on-the-fly with a hybrid quantum mechanical/molecular mechanical approach that described the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus was represented as a quantum mechanical wave function calculated with grid-based methods, and surface hopping trajectories were propagated on the adiabatic electron–proton vibronic surfaces. Following photoexcitation to the excited S1 electronic state, the overall decay to the ground vibronic state was found to be comprised of relatively fast decay from a lower proton vibrational state of S1 to a highly excited proton vibrational state of the ground S0 electronic state, followed by vibrational relaxation within the S0 state. Proton transfer can occur either on the highly excited proton vibrational state...
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proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton coupled electron transfer in a solvated phenol Amine Complex
Journal of Physical Chemistry B, 2016Co-Authors: Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon HammesschifferAbstract:Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer (PCET) in a phenol-Amine Complex in solution were performed. The electronic potential energy surfaces were generated on-the-fly with a hybrid quantum mechanical/molecular mechanical approach that described the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus was represented as a quantum mechanical wave function calculated with grid-based methods, and surface hopping trajectories were propagated on the adiabatic electron-proton vibronic surfaces. Following photoexcitation to the excited S1 electronic state, the overall decay to the ground vibronic state was found to be comprised of relatively fast decay from a lower proton vibrational state of S1 to a highly excited proton vibrational state of the ground S0 electronic state, followed by vibrational relaxation within the S0 state. Proton transfer can occur either on the highly excited proton vibrational states of S0 due to small environmental fluctuations that shift the delocalized vibrational wave functions or on the low-energy proton vibrational states of S1 due to solvent reorganization that alters the asymmetry of the proton potential and reduces the proton transfer barrier. The isotope effect arising from replacing the transferring hydrogen with deuterium is predicted to be negligible because hydrogen and deuterium behave similarly in both types of proton transfer processes. Although an isotope effect could be observed for other systems, in general the absence of an isotope effect does not imply the absence of proton transfer in photoinduced PCET systems. This computational approach is applicable to a wide range of other photoinduced PCET processes.
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role of solvent dynamics in photoinduced proton coupled electron transfer in a phenol Amine Complex in solution
Journal of Physical Chemistry Letters, 2015Co-Authors: Puja Goyal, Sharon HammesschifferAbstract:Photoinduced proton-coupled electron transfer (PCET) plays an essential role in a wide range of energy conversion processes. Previous experiments on a phenol-Amine Complex in solution provided evidence of an electron-proton transfer (EPT) excited state characterized by both intramolecular charge transfer and proton transfer from the phenol to the Amine. Herein we analyze hundreds of surface hopping trajectories to investigate the role of solvent dynamics following photoexcitation to the EPT state. This solvent dynamics leads to a significant decrease in the energy gap between the ground and EPT states, thereby facilitating decay to the ground state, and generates an electrostatic environment conducive to proton transfer on the EPT state. In addition to solvent reorganization, the geometrical properties at the hydrogen-bonding interface must be suitable to allow proton transfer. These mechanistic insights elucidate the underlying fundamental physical principles of photoinduced PCET processes.
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nonadiabatic dynamics of photoinduced proton coupled electron transfer in a solvated phenol Amine Complex
Journal of Physical Chemistry B, 2015Co-Authors: Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon HammesschifferAbstract:Photoinduced concerted electron-proton transfer (EPT), denoted photo-EPT, is important for a wide range of energy conversion processes. Transient absorption and Raman spectroscopy experiments on the hydrogen-bonded p-nitrophenylphenol–t-butylAmine Complex, solvated in 1,2-dichloroethane, suggested that this Complex may undergo photo-EPT. The experiments probed two excited electronic states that were interpreted as an intramolecular charge transfer (ICT) state and an EPT state. Herein mixed quantum mechanical/molecular mechanical nonadiabatic surface hopping dynamics is used to investigate the relaxation pathways following photoexcitation. The potential energy surface is generated on the fly with a semiempirical floating occupation molecular orbital complete active space configuration interaction method for the solute molecule and a molecular mechanical force field for the explicit solvent molecules. The free energy curves along the proton transfer coordinate illustrate that proton transfer is thermodynami...
Xiangju Meng - One of the best experts on this subject based on the ideXlab platform.
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Design Synthesis of ITE Zeolite Using Nickel–Amine Complex as an Efficient Structure-Directing Agent
ACS Applied Materials & Interfaces, 2018Co-Authors: Qinming Wu, Anmin Zheng, Xiangju Meng, Liang Wang, Wei Chen, Feng-shou XiaoAbstract:Modern methodologies for synthesizing zeolites typically involve the employment of costly organic structure-directing agents. Herein, we report the design synthesis of aluminosilicate zeolite with ITE structure using an inexpensive nickel–Amine Complex (nickel–pentaethylenexAmine) as a novel structure-directing agent. Characterizations including X-ray diffraction, scanning electron microscopy, N2 sorption isotherms, and 27Al magic-angle spinning NMR techniques show that the ITE zeolite has high crystallinity, perfect crystals, large surface area, and abundant aluminum species in the framework. More importantly, catalytic tests on the hydrogenation of CO2 into methane show that the Ni–ITE zeolite exhibits better catalytic performance than aluminosilicate-supported and silica-supported nickel catalysts. Obviously, the use of nickel–Amine Complex offers an alternative and facile way to synthesize aluminosilicate zeolites.
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design synthesis of ite zeolite using nickel Amine Complex as an efficient structure directing agent
ACS Applied Materials & Interfaces, 2018Co-Authors: Shichao Han, Anmin Zheng, Xiangju Meng, Liang Wang, Wei Chen, Jian Zhang, Longfeng Zhu, Chuanhong Jin, Feng-shou XiaoAbstract:Modern methodologies for synthesizing zeolites typically involve the employment of costly organic structure-directing agents. Herein, we report the design synthesis of aluminosilicate zeolite with ITE structure using an inexpensive nickel–Amine Complex (nickel–pentaethylenexAmine) as a novel structure-directing agent. Characterizations including X-ray diffraction, scanning electron microscopy, N2 sorption isotherms, and 27Al magic-angle spinning NMR techniques show that the ITE zeolite has high crystallinity, perfect crystals, large surface area, and abundant aluminum species in the framework. More importantly, catalytic tests on the hydrogenation of CO2 into methane show that the Ni–ITE zeolite exhibits better catalytic performance than aluminosilicate-supported and silica-supported nickel catalysts. Obviously, the use of nickel–Amine Complex offers an alternative and facile way to synthesize aluminosilicate zeolites.
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Design and Synthesis of a Catalytically Active Cu-SSZ-13 Zeolite from a Copper-Amine Complex Template
Chinese Journal of Catalysis, 2012Co-Authors: Limin Ren, Xiangju Meng, Longfeng Zhu, Yibo Zhang, Shangjing Zeng, Qi Sun, Haiyan Zhang, Chengguang Yang, Xiangguang Yang, Feng-shou XiaoAbstract:The modern synthesis of zeolites typically uses organic structure-directing agents. Therefore, the developing of new templates is part of zeolite research. The design and synthesis of Cu-SSZ-13 using a novel template of a low-cost copper Amine Complex (Cu2+ coordinated with tetraethylenepentAmine) were reported, where the copper Amine Complex is both a template for synthesizing the SSZ-13 structure and a source of copper species in the zeolite. The calculated size of the Complex (0.728 nm x 0.922 nm) matches well with the CHA cages (0.73 nm x 1.2 nm), which are the building units of the SSZ-13 zeolite. Various techniques were used to investigate the chemical and physical properties of the synthesized zeolite. The results showed that the sample has the SSZ-13 zeolite structure, high crystallinity, adjustable Si/Al ratios, and controllable copper loading. Catalytic tests using the selective catalytic reduction of NOx with NH3 showed that the Cu-SSZ-13 was a superior catalyst, and it can be important for the abatement of environmentally harmful NOx.
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designed copper Amine Complex as an efficient template for one pot synthesis of cu ssz 13 zeolite with excellent activity for selective catalytic reduction of nox by nh3
Chemical Communications, 2011Co-Authors: Chengguang Yang, Xiangju Meng, Haiyan Zhang, Yanmei Chen, Caijin Li, Faisal Nawaz, Feng-shou XiaoAbstract:Low-cost copper–Amine Complex was rationally designed to be a novel template for one-pot synthesis of Cu-SSZ-13 zeolites. Proper confirmation and appropriate size make this Complex fit well with CHA cages as an efficient template. The products exhibit superior catalytic performance on NH3-SCR reaction.
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Designed copper–Amine Complex as an efficient template for one-pot synthesis of Cu-SSZ-13 zeolite with excellent activity for selective catalytic reduction of NOx by NH3
Chemical communications (Cambridge England), 2011Co-Authors: Limin Ren, Xiangju Meng, Longfeng Zhu, Qi Sun, Haiyan Zhang, Chengguang Yang, Yanmei Chen, Faisal Nawaz, Feng-shou XiaoAbstract:Low-cost copper–Amine Complex was rationally designed to be a novel template for one-pot synthesis of Cu-SSZ-13 zeolites. Proper confirmation and appropriate size make this Complex fit well with CHA cages as an efficient template. The products exhibit superior catalytic performance on NH3-SCR reaction.
Puja Goyal - One of the best experts on this subject based on the ideXlab platform.
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proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton coupled electron transfer in a solvated phenol Amine Complex
Journal of Physical Chemistry B, 2016Co-Authors: Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon HammesschifferAbstract:Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer (PCET) in a phenol–Amine Complex in solution were performed. The electronic potential energy surfaces were generated on-the-fly with a hybrid quantum mechanical/molecular mechanical approach that described the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus was represented as a quantum mechanical wave function calculated with grid-based methods, and surface hopping trajectories were propagated on the adiabatic electron–proton vibronic surfaces. Following photoexcitation to the excited S1 electronic state, the overall decay to the ground vibronic state was found to be comprised of relatively fast decay from a lower proton vibrational state of S1 to a highly excited proton vibrational state of the ground S0 electronic state, followed by vibrational relaxation within the S0 state. Proton transfer can occur either on the highly excited proton vibrational state...
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proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton coupled electron transfer in a solvated phenol Amine Complex
Journal of Physical Chemistry B, 2016Co-Authors: Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon HammesschifferAbstract:Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer (PCET) in a phenol-Amine Complex in solution were performed. The electronic potential energy surfaces were generated on-the-fly with a hybrid quantum mechanical/molecular mechanical approach that described the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus was represented as a quantum mechanical wave function calculated with grid-based methods, and surface hopping trajectories were propagated on the adiabatic electron-proton vibronic surfaces. Following photoexcitation to the excited S1 electronic state, the overall decay to the ground vibronic state was found to be comprised of relatively fast decay from a lower proton vibrational state of S1 to a highly excited proton vibrational state of the ground S0 electronic state, followed by vibrational relaxation within the S0 state. Proton transfer can occur either on the highly excited proton vibrational states of S0 due to small environmental fluctuations that shift the delocalized vibrational wave functions or on the low-energy proton vibrational states of S1 due to solvent reorganization that alters the asymmetry of the proton potential and reduces the proton transfer barrier. The isotope effect arising from replacing the transferring hydrogen with deuterium is predicted to be negligible because hydrogen and deuterium behave similarly in both types of proton transfer processes. Although an isotope effect could be observed for other systems, in general the absence of an isotope effect does not imply the absence of proton transfer in photoinduced PCET systems. This computational approach is applicable to a wide range of other photoinduced PCET processes.
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role of solvent dynamics in photoinduced proton coupled electron transfer in a phenol Amine Complex in solution
Journal of Physical Chemistry Letters, 2015Co-Authors: Puja Goyal, Sharon HammesschifferAbstract:Photoinduced proton-coupled electron transfer (PCET) plays an essential role in a wide range of energy conversion processes. Previous experiments on a phenol-Amine Complex in solution provided evidence of an electron-proton transfer (EPT) excited state characterized by both intramolecular charge transfer and proton transfer from the phenol to the Amine. Herein we analyze hundreds of surface hopping trajectories to investigate the role of solvent dynamics following photoexcitation to the EPT state. This solvent dynamics leads to a significant decrease in the energy gap between the ground and EPT states, thereby facilitating decay to the ground state, and generates an electrostatic environment conducive to proton transfer on the EPT state. In addition to solvent reorganization, the geometrical properties at the hydrogen-bonding interface must be suitable to allow proton transfer. These mechanistic insights elucidate the underlying fundamental physical principles of photoinduced PCET processes.
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nonadiabatic dynamics of photoinduced proton coupled electron transfer in a solvated phenol Amine Complex
Journal of Physical Chemistry B, 2015Co-Authors: Puja Goyal, Christine A Schwerdtfeger, Alexander V Soudackov, Sharon HammesschifferAbstract:Photoinduced concerted electron-proton transfer (EPT), denoted photo-EPT, is important for a wide range of energy conversion processes. Transient absorption and Raman spectroscopy experiments on the hydrogen-bonded p-nitrophenylphenol–t-butylAmine Complex, solvated in 1,2-dichloroethane, suggested that this Complex may undergo photo-EPT. The experiments probed two excited electronic states that were interpreted as an intramolecular charge transfer (ICT) state and an EPT state. Herein mixed quantum mechanical/molecular mechanical nonadiabatic surface hopping dynamics is used to investigate the relaxation pathways following photoexcitation. The potential energy surface is generated on the fly with a semiempirical floating occupation molecular orbital complete active space configuration interaction method for the solute molecule and a molecular mechanical force field for the explicit solvent molecules. The free energy curves along the proton transfer coordinate illustrate that proton transfer is thermodynami...
Motoki Yamane - One of the best experts on this subject based on the ideXlab platform.
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carbamoylation of aryl halides by molybdenum or tungsten carbonyl Amine Complexes
Journal of Organic Chemistry, 2010Co-Authors: Motoki YamaneAbstract:When aryl halide is treated with molybdenum carbonyl Amine Complex in the presence of base, carbamoylation proceeds to give amide in good yield. The proposed mechanism involves oxidative addition of aryl halide to molybdenum(0) Complex, migratory insertion to carbon monoxide giving acyl(amino)molybdenum(II) or aryl(carbamoyl)molybdenum(II) intermediate, and reductive elimination of the amide. This method is simple and provides an alternative method to the conventional palladium-catalyzed amide formation using gaseous carbon monoxide.
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palladium catalyzed carbamoylation of aryl halides by tungsten carbonyl Amine Complex
Journal of Organic Chemistry, 2009Co-Authors: Motoki YamaneAbstract:In the presence of Aminepentacarbonyltungsten, base, and a catalytic amount of palladium(0) Complex, carbamoylation of aryl halide proceeds to afford amide. The reaction may involve transmetalation between palladium(II) intermediate and carbamoyltungstenate that is generated in situ. This catalytic cross-coupling reaction provides an alternative method to the conventional palladium-catalyzed amidation by using gaseous carbon monoxide.