Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

Hotokka, Matti; Brändas, Erkki; Maruani, J.; Delgado‐Barrio, G.

doi:10.1007/978-3-319-01529-3

Progress in Theoretical Chemistry and Physics

2013

DOI: 10.1007/978-3-319-01529-3

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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

Matti Hotokka¹,

Erkki Brändas²,

J. Maruani³

et al.

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Cited by 3 publications

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“…The most extensively investigated Pt surface in CO oxidation is Pt(111). [29][30][31][32] It was found that CO binds to the Pt(111) surface through the carbon. 33 A binding energy of 1.82 eV 33 was determined, using DFT calculations which indicated that CO is strongly bound and can poison the Pt(111) surface.…”

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confidence: 99%

Tailored Pt Coatings on Metallic Tin—An Effective Catalyst for Fuel Cells Anodes

Pitussi

Schechter

Teller

et al. 2020

J. Electrochem. Soc.

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A thin Pt layer supported on tin (Sn) is suggested as a catalyst with greater CO tolerance for fuel cell anode applications. DFT calculations of the adsorption energy of one CO molecule on one Pt monolayer supported on seven monolayers of Sn show significantly higher values (−1.04 eV/molecule), in comparison with the adsorption energy on 2, 3, and 5 monolayers and metallic Pt(111) (−1.82 – −1.92 eV/molecule). For full CO coverage, the adsorption energy is larger (less negative) in comparison with monometallic Pt (−0.93 eV/molecule) for one (−0.55 eV/molecule) and even two monolayers (−0.83 eV/molecule). Correlation between Eads–adsorption energy and Pt d-band center (εd) was found for full coverage of CO. Cyclic voltammetry supports the conclusion that CO is weakly bound on a thin Pt layer coated on metallic Sn. Unlike CO adsorption, methanol adsorption energies on Pt are not affected by the supporting tin (−0.695 eV/molecule for MeOH/Pt1/Sn7 in comparison to −0.690 eV/molecule for MeOH/Pt). Thus, a very thin layer of Pt supported on Sn can prevent CO adsorption and may function as an effective catalyst for fuel cells.

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mentioning

confidence: 99%

Tailored Pt Coatings on Metallic Tin—An Effective Catalyst for Fuel Cells Anodes

Pitussi

Schechter

Teller

et al. 2020

J. Electrochem. Soc.

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Ionization and fragmentation of valine molecules in the gas phase by electron impact

et al. 2021

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Formation of fragment ions due to single and dissociative ionization of the valine molecule (C5H11NO2) by electrons was studied by mass spectrometry. This is the first experimental massspectrometric measurement of total cross-section in arbitrary units of the valine molecule ionization by electron impact. The experiment was carried out using a setup with an MX-7304A monopole mass spectrometer in the range of mass numbers of 0-120 Da. Mass spectra of the molecules were studied at different vapor temperatures. The results obtained were compared with the mass spectra of the D-, L-, and DL-enantiomeric forms of the valine molecule taken from NIST and SDBS databases. The features of the processes of fragment ion formation of valine molecules by electron impact were analyzed in detail. Dynamics of the fragment ion yield in the range of the initial substance evaporation temperatures of 300-440 K was studied. The ionization potential of the valine molecule was measured (8.72 ± 0.22 eV) and calculated ab initio in the adiabatic approximation (9.367 eV). The ionization potential was estimated from the binding energy of the HOMO orbital of the neutral molecule. This is the first calculation of the single ionization cross section of the D-, DL-, and L-forms of this molecule in the Binary-Encounter-Bethe model and using the Gryzinski formula. The experimental cross section values at the threshold are normalized by the theoretical values in absolute units.

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sp2 Carbon Stable Radicals

Sheka

2021

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sp2 Nanocarbons such as fullerenes, carbon nanotubes, and graphene molecules are not only open-shell species, but spatially extended, due to which their chemistry is quite specific. Cogently revealed dependence of the final products composition on size and shape of the carbons in use as well as on the chemical prehistory is accumulated in a particular property—the stabilization of the species’ radical efficiency, thus providing the matter of stable radicals. If the feature is highly restricted and rarely available in ordinary chemistry, in the case of sp2 nanocarbons it is just an ordinary event providing, say, tons-in-mass stable radicals when either producing such widely used technological products as carbon black or dealing with deposits of natural sp2 carbons such as anthracite, shungite carbon, and other. Suggested in the paper is the consideration of stable radicals of sp2 nanocarbons from the standpoint of spin-delocalized topochemistry. Characterized in terms of the total and atomically partitioned number of effectively unpaired electrons as well as of the distribution of the latter over carbon atoms and described by selectively determined barriers of different reactions exhibiting topological essence of intermolecular interaction, sp2 nanocarbons reveal a peculiar topokinetics that lays the foundation of the stability of their radical properties.

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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

Cited by 3 publications

References 3 publications

Tailored Pt Coatings on Metallic Tin—An Effective Catalyst for Fuel Cells Anodes

Tailored Pt Coatings on Metallic Tin—An Effective Catalyst for Fuel Cells Anodes

Ionization and fragmentation of valine molecules in the gas phase by electron impact

sp2 Carbon Stable Radicals

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