The Experts below are selected from a list of 264 Experts worldwide ranked by ideXlab platform
Hai Xiao - One of the best experts on this subject based on the ideXlab platform.
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Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Xue-lu Ma, Yang-gang Wang, Hai Xiao, Yong Li, Jun LiAbstract:The current industrial ammonia synthesis relies on Haber–Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Brønsted–Evans–Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.The current industrial ammonia synthesis relies on the Haber-Bosch process that is limited by the Brønsted–Evans–Polanyi relation. Here, the authors propose a new strategy that an anchored Fe3 on θ-Al2O3(010) surface serves as a heterogeneous single cluster catalyst for ammonia synthesis from first-principles calculations and microkinetic analysis.
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heterogeneous fe 3 single cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Yang-gang Wang, Hai XiaoAbstract:The current industrial ammonia synthesis relies on Haber-Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Bronsted-Evans-Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.
Jin-cheng Liu - One of the best experts on this subject based on the ideXlab platform.
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Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Xue-lu Ma, Yang-gang Wang, Hai Xiao, Yong Li, Jun LiAbstract:The current industrial ammonia synthesis relies on Haber–Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Brønsted–Evans–Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.The current industrial ammonia synthesis relies on the Haber-Bosch process that is limited by the Brønsted–Evans–Polanyi relation. Here, the authors propose a new strategy that an anchored Fe3 on θ-Al2O3(010) surface serves as a heterogeneous single cluster catalyst for ammonia synthesis from first-principles calculations and microkinetic analysis.
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heterogeneous fe 3 single cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Yang-gang Wang, Hai XiaoAbstract:The current industrial ammonia synthesis relies on Haber-Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Bronsted-Evans-Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.
Felipe Gómez-de La Torre - One of the best experts on this subject based on the ideXlab platform.
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synthesis characterization and dynamic behavior of π allyl palladium complexes with polydentate nitrogen ligands evidence of a Dissociative Mechanism
Chemische Berichte, 1996Co-Authors: José Elguero, Alain Fruchier, Antonio De La Hoz, Félix A. Jalón, Blanca R. Manzano, Antonio Otero, Felipe Gómez-de La TorreAbstract:New examples of the fluxional behavior of (η3-allyl)palla-dium complexes are described. Variable-temperature experiments and line-shape analysis of two (η3-allyl)palladium complexes containing 2-(1H-pyrazol-1-yl)azine ligands were performed in order to determine the activation free energies, enthalpies and entropies of the process. A Dissociative Mechanism pointing to a selective Pd-N cleavage is proposed on the basis of these results and NOE experiments above and below the coalescence temperature.
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Synthesis, Characterization and Dynamic Behavior of (π‐Allyl)palladium Complexes with Polydentate Nitrogen Ligands, Evidence of a Dissociative Mechanism
Chemische Berichte, 1996Co-Authors: José Elguero, Alain Fruchier, Antonio De La Hoz, Félix A. Jalón, Blanca R. Manzano, Antonio Otero, Felipe Gómez-de La TorreAbstract:New examples of the fluxional behavior of (η3-allyl)palla-dium complexes are described. Variable-temperature experiments and line-shape analysis of two (η3-allyl)palladium complexes containing 2-(1H-pyrazol-1-yl)azine ligands were performed in order to determine the activation free energies, enthalpies and entropies of the process. A Dissociative Mechanism pointing to a selective Pd-N cleavage is proposed on the basis of these results and NOE experiments above and below the coalescence temperature.
Jun Li - One of the best experts on this subject based on the ideXlab platform.
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Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Xue-lu Ma, Yang-gang Wang, Hai Xiao, Yong Li, Jun LiAbstract:The current industrial ammonia synthesis relies on Haber–Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Brønsted–Evans–Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.The current industrial ammonia synthesis relies on the Haber-Bosch process that is limited by the Brønsted–Evans–Polanyi relation. Here, the authors propose a new strategy that an anchored Fe3 on θ-Al2O3(010) surface serves as a heterogeneous single cluster catalyst for ammonia synthesis from first-principles calculations and microkinetic analysis.
Yang-gang Wang - One of the best experts on this subject based on the ideXlab platform.
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Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Xue-lu Ma, Yang-gang Wang, Hai Xiao, Yong Li, Jun LiAbstract:The current industrial ammonia synthesis relies on Haber–Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Brønsted–Evans–Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.The current industrial ammonia synthesis relies on the Haber-Bosch process that is limited by the Brønsted–Evans–Polanyi relation. Here, the authors propose a new strategy that an anchored Fe3 on θ-Al2O3(010) surface serves as a heterogeneous single cluster catalyst for ammonia synthesis from first-principles calculations and microkinetic analysis.
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heterogeneous fe 3 single cluster catalyst for ammonia synthesis via an associative Mechanism
Nature Communications, 2018Co-Authors: Jin-cheng Liu, Yang-gang Wang, Hai XiaoAbstract:The current industrial ammonia synthesis relies on Haber-Bosch process that is initiated by the Dissociative Mechanism, in which the adsorbed N2 dissociates directly, and thus is limited by Bronsted-Evans-Polanyi (BEP) relation. Here we propose a new strategy that an anchored Fe3 cluster on the θ-Al2O3(010) surface as a heterogeneous catalyst for ammonia synthesis from first-principles theoretical study and microkinetic analysis. We have studied the whole catalytic Mechanism for conversion of N2 to NH3 on Fe3/θ-Al2O3(010), and find that an associative Mechanism, in which the adsorbed N2 is first hydrogenated to NNH, dominates over the Dissociative Mechanism, which we attribute to the large spin polarization, low oxidation state of iron, and multi-step redox capability of Fe3 cluster. The associative Mechanism liberates the turnover frequency (TOF) for ammonia production from the limitation due to the BEP relation, and the calculated TOF on Fe3/θ-Al2O3(010) is comparable to Ru B5 site.