DFT: a dynamic study of the interaction of ethanol and methanol with platinum

Zaragoza, I.P.; Salcedo, Roberto; Vergara, Jaime

doi:10.1007/s00894-008-0429-2

Cited by 6 publications

(2 citation statements)

References 20 publications

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“…Their average distance from the substrate, 2.486 and 2.451 Å, respectively, are lower than for the Pt(111) surface. The mechanism of adsorption consists of first a detachment of hydrogen ion from the methyl group, followed by the attachment of a charged carbon to Pt . It is interesting to note that, among the amino acids, Leu and Thr show the lowest affinity toward the (111) facet.…”

Section: Resultsmentioning

confidence: 99%

Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward Platinum

Ramakrishnan

Martin

Cloître

et al. 2013

J. Chem. Inf. Model.

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Engineering shape-controlled bionanomaterials requires comprehensive understanding of interactions between biomolecules and inorganic surfaces. We explore the origin of facet-selective binding of peptides adsorbed onto Pt(100) and Pt(111) crystallographic planes. Using molecular dynamics simulations, we show that upon adsorption the peptides adopt a predictable conformation. We compute the binding energies of the amino acids constituting two adhesion peptides for Pt, S7, and T7 and demonstrate that peptides' surface recognition behavior that makes them unique among populations originates from differential adsorption of their building blocks. We find that the degree of peptide binding is mainly due to polar amino acids and the molecular architecture of the peptides close to the Pt facets. Our analysis is a first step in the prediction of enhanced affinity between inorganic materials and a peptides, toward the synthesis of novel nanomaterials with programmable shape, structure, and properties.

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Section: Resultsmentioning

confidence: 99%

Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward Platinum

Ramakrishnan

Martin

Cloître

et al. 2013

J. Chem. Inf. Model.

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“…12,31 Leucine (Leu, L), another hydrophobic amino acid, shows similar behavior as threonine (Thr, T), which is polar: both bind preferentially to Pt(100) (as Asn). The mechanism of Leu binding to Pt is known, 32 but the facet discrimination is not well understood. Both Leu and Thr contain methyl and hydroxyl groups, which are known to facilitate the adsorption on Pt.…”

Section: Resultsmentioning

confidence: 99%

Design rules for metal binding biomolecules: understanding of amino acid adsorption on platinum crystallographic facets from density functional calculations

Ramakrishnan

Martin

Cloître

et al. 2015

Phys. Chem. Chem. Phys.

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Understanding the mechanism of biomolecules' interaction with inorganic surfaces might pave the way for the design of material interfaces with controlled and highly predictable properties. Here we have focused on the adsorption mechanism of facet-specific amino acids in the sequence of peptides selected for programmed synthesis of Pt(111) and Pt(100) nanocrystals. Using the first principles calculations we have demonstrated that the specific surface recognition of amino acid side chains occurs due to the combination of multiple processes: electron exchange, partial charge transfer and/or dispersive effects providing a high binding affinity to both polar and non-polar residues against both Pt facets. Our approach points towards promising novel routes for controlled design of material-specific linkers for future materials engineering.

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A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule

et al. 2010

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The theoretical study of the interaction between CH2 and fullerene (C60) suggests the existence of an addition reaction mechanism; this feature is studied by applying an analysis of electronic properties. Several different effects are evident in this interaction as a consequence of the particular electronic transfer which occurs during the procedure. The addition or insertion of the methylene group results in a process, where the inclusion of CH2 into a fullerene bond produces the formation of several geometric deformations. A simulation of these procedures was carried out, taking advantage of the dynamic semi-classical Born-Oppenheimer approximation. Dynamic aspects were analyzed at different speeds, for the interaction between the CH2 group and the two bonds: CC (6, 6) and CC (6, 5) respectively on the fullerene (C60) rings. All calculations which involved electrons employed DFT as well as exchange and functional correlation. The results indicate a tendency for the CH2 fragment to attack the CC (6, 5) bond.

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DFT: a dynamic study of the interaction of ethanol and methanol with platinum

Cited by 6 publications

References 20 publications

Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward Platinum

Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward Platinum

Design rules for metal binding biomolecules: understanding of amino acid adsorption on platinum crystallographic facets from density functional calculations

A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule

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