A power-law (y = cx<sup>n</sup>) signature between process energy budget (kJ) and process energy density (kJ·ml<sup>-1</sup>) of microwave-assisted synthesis of silver and gold nanostructu...A power-law (y = cx<sup>n</sup>) signature between process energy budget (kJ) and process energy density (kJ·ml<sup>-1</sup>) of microwave-assisted synthesis of silver and gold nanostructures has been recently described [Law and Denis. AJAC, 14(4), 149-174, (2023)]. This study explores this relation further for palladium, platinum, and zinc oxide nanostructures. Parametric cluster analysis and statistical analysis is used to test the power-law signature of over four orders of magnitude as a function of six microwave applicator-types metal precursor, non-Green Chemistry synthesis and claimed Green Chemistry. It is found that for the claimed Green Chemistry, process energy budget ranges from 0.291 to 900 kJ, with a residual error ranging between −33 to +25.9 kJ·ml<sup>-1</sup>. The non-Green Chemistry synthesis has a higher process energy budget range from 3.2 kJ to 3.3 MJ, with a residual error of −33.3 to +245.3 kJ·ml<sup>-1</sup>. It is also found that the energy profile over time produced by software controlled digestion applicators is poorly reported which leads to residual error problematic outliers that produce possible phase-transition in the power-law signature. The original Au and Ag database and new Pd, Pt and ZnO database (with and without problematic outliers) yield a global microwave-assisted synthesis power-law signature constants of c = 0.7172 ± 0.3214 kJ·ml<sup>-1</sup> at x-axes = 0.001 kJ, and the exponent, n = 0.791 ± 0.055. The information in this study is aimed to understand variations in historical microwave-assisted synthesis processes, and develop new scale-out synthesis through process intensification.展开更多
采用密度泛函理论(Density Function Theory,DFT)中的B3LYP和B3PW 91方法,在LanL2DZ赝势基组水平上对Ptn0,±(n=2~4)团簇的几何构型和稳定性进行了研究,主要从振动频率、能级、解离能3个方面进行了分析.研究表明:铂三聚物的中性、...采用密度泛函理论(Density Function Theory,DFT)中的B3LYP和B3PW 91方法,在LanL2DZ赝势基组水平上对Ptn0,±(n=2~4)团簇的几何构型和稳定性进行了研究,主要从振动频率、能级、解离能3个方面进行了分析.研究表明:铂三聚物的中性、阴离子和阳离子最稳定结构都为等腰三角形;四聚物的中性、阴离子的最稳定结构都是二面体,阳离子则是正四面体结构最稳定.所计算的结果都与实验值相符合.展开更多
A ground state model about an asymmetry hydrogenation of methyl pyruvate over Pt-nanocluster catalyst with a modifier cinconidine has been built. The role of the modifier in the catalytic process is explained.
文摘A power-law (y = cx<sup>n</sup>) signature between process energy budget (kJ) and process energy density (kJ·ml<sup>-1</sup>) of microwave-assisted synthesis of silver and gold nanostructures has been recently described [Law and Denis. AJAC, 14(4), 149-174, (2023)]. This study explores this relation further for palladium, platinum, and zinc oxide nanostructures. Parametric cluster analysis and statistical analysis is used to test the power-law signature of over four orders of magnitude as a function of six microwave applicator-types metal precursor, non-Green Chemistry synthesis and claimed Green Chemistry. It is found that for the claimed Green Chemistry, process energy budget ranges from 0.291 to 900 kJ, with a residual error ranging between −33 to +25.9 kJ·ml<sup>-1</sup>. The non-Green Chemistry synthesis has a higher process energy budget range from 3.2 kJ to 3.3 MJ, with a residual error of −33.3 to +245.3 kJ·ml<sup>-1</sup>. It is also found that the energy profile over time produced by software controlled digestion applicators is poorly reported which leads to residual error problematic outliers that produce possible phase-transition in the power-law signature. The original Au and Ag database and new Pd, Pt and ZnO database (with and without problematic outliers) yield a global microwave-assisted synthesis power-law signature constants of c = 0.7172 ± 0.3214 kJ·ml<sup>-1</sup> at x-axes = 0.001 kJ, and the exponent, n = 0.791 ± 0.055. The information in this study is aimed to understand variations in historical microwave-assisted synthesis processes, and develop new scale-out synthesis through process intensification.
文摘采用密度泛函理论(Density Function Theory,DFT)中的B3LYP和B3PW 91方法,在LanL2DZ赝势基组水平上对Ptn0,±(n=2~4)团簇的几何构型和稳定性进行了研究,主要从振动频率、能级、解离能3个方面进行了分析.研究表明:铂三聚物的中性、阴离子和阳离子最稳定结构都为等腰三角形;四聚物的中性、阴离子的最稳定结构都是二面体,阳离子则是正四面体结构最稳定.所计算的结果都与实验值相符合.
文摘A ground state model about an asymmetry hydrogenation of methyl pyruvate over Pt-nanocluster catalyst with a modifier cinconidine has been built. The role of the modifier in the catalytic process is explained.
