Spin uncoupling in ethylene activation by palladium and platinum atoms

Минаев, Б. Ф.; Ågren, Hans

doi:10.1002/(sici)1097-461x(1999)72:6<581::aid-qua5>3.0.co;2-r

Cited by 16 publications

(15 citation statements)

References 29 publications

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“…According to the present calculation the intersection between the quintet and the triplet surfaces in the direction of H 2 fragmentation in Pd 9 occurs somewhere after the transition state. Present findings on multiplicity lowering are in agreement with previous computational studies on activation of H 2 by metal atoms [54], while the results obtained for the H 2 fragmentation and diffusion on Pd 9 differ quite substantially from those reported in ref.…”

Section: Hydrogen Fragmentation and Diffusion On Pdsupporting

confidence: 93%

Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance

et al. 2009

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This review shortly discusses recent results obtained by the application of density functional theory for the calculations of the adsorption and diffusion properties of small molecules and their reactivity on heterogenous catalytic systems, in the ambit of the Nanocat project. Particular focus has been devoted to palladium catalysts, either in atomic or small cluster form. Some protocols have been tested to obtain efficient ways able to treat the electronic and geometric influence of supports like zeolites and carbon nanotubes on the catalytic properties of palladium. The hydroisomerization of cis-but-2-ene is discussed as model reaction on supported and unsupported Pd clusters. Some preliminary results on the structural investigation of systems formed by a palladium clusters and block copolymers are also presented.

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Section: Hydrogen Fragmentation and Diffusion On Pdsupporting

confidence: 93%

Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance

et al. 2009

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“…The electron transfer process from bonding metal to anti-bonding ligand orbitals reduces the bond order of the ligand π-bonds. This destabilizes the carbon-carbon double bond and lowers the energy barrier to bond cleavage [9,10,11,12,13,14,15].…”

mentioning

confidence: 99%

Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches

et al. 2015

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The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory. Specifically, we focus on the interaction between the metal atom and bis-ethene ligands in perpendicular and parallel orientations. The bonding situation in these structural isomers is further scrutinized using energy decomposition analysis and quantum information theory. Our study highlights the fact that when two ethene ligands are oriented perpendicular to each other, the complex is stabilized by the metal-to-ligand double-back-bonding mechanism. Moreover, we demonstrate that nickel-ethene complexes feature a stronger and more covalent interaction between the ligands and the metal center than palladium-ethene compounds with similar coordination spheres. Fig. 1 Schematic representation of the back-donation process. M refers to either palladium or nickel.

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“…According to the literature sources, spin catalysis on platinum is observed in many classical methods associated with the use of platinum as a conventional catalyst: when methane and hydrogen are activated on platinum [203,204], in the oxidative decarboxylation of glycine in a magnetic field [205], etc. Given that one of the leading authors in this field is also the author of many works on platinum compounds [206][207][208][209][210][211], we may consider the source of ideas about the role of Pt in spin catalysis in these reactions as reliable and relevant.…”

Section: Chemical Generation and Reception Of Radio-and Microwaves And Microwave Spin Catalysismentioning

confidence: 99%

Microwave Enthrakometric Labs-On-A-Chip and On-Chip Enthrakometric Catalymetry: From Non-Conventional Chemotronics Towards Microwave-Assisted Chemosensors

Градов

Gradova

2019

Chemosensors

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A unique chemical analytical approach is proposed based on the integration of chemical radiophysics with electrochemistry at the catalytically-active surface. This approach includes integration of: radiofrequency modulation polarography with platinum electrodes, applied as film enthrakometers for microwave measurements; microwave thermal analysis performed on enthrakometers as bolometric sensors; catalytic measurements, including registration of chemical self-oscillations on the surface of a platinum enthrakometer as the chemosensor; measurements on the Pt chemosensor implemented as an electrochemical chip with the enthrakometer walls acting as the chip walls; chemotron measurements and data processing in real time on the surface of the enthrakometric chip; microwave electron paramagnetic resonance (EPR) measurements using an enthrakometer both as a substrate and a microwave power meter; microwave acceleration of chemical reactions and microwave catalysis оn the Pt surface; chemical generation of radio- and microwaves, and microwave spin catalysis; and magnetic isotope measurements on the enthrakometric chip. The above approach allows one to perform multiparametric physical and electrochemical sensing on a single active enthrakometric surface, combining the properties of the selective electrochemical sensor and an additive physical detector.

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Spin uncoupling in ethylene activation by palladium and platinum atoms

Cited by 16 publications

References 29 publications

Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance

Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance

Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches

Microwave Enthrakometric Labs-On-A-Chip and On-Chip Enthrakometric Catalymetry: From Non-Conventional Chemotronics Towards Microwave-Assisted Chemosensors

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