Theoretical study of glycine amino acid adsorption on graphene oxide

Fernández, Ana Cecilia Rossi; Villegas‐Escobar, Nery; Guzmán-Angel, Daniela; Gutiérrez‐Oliva, Soledad; Ferullo, Ricardo; Castellani, Norberto J.; Toro–Labbé, Alejandro

doi:10.1007/s00894-020-4297-8

Cited by 8 publications

(8 citation statements)

References 45 publications

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“…Periodic density functional theory (DFT) calculations most often assume some degree of repeating order in oxygen atoms distribution on graphene sheets 36 – 39 . Other approach focus on local interactions of the adsorbate with graphene-derivative surface that is modeled as a graphene sheet decorated with very few oxygen-containing groups 40 . Out of various finite structural models proposed over the years 41 – 43 , the model of Lerf et al 44 (denoted as Lerf–Klinowski model, LK) was explicitly or implicitly assumed in many successful functionalization studies 43 .…”

Section: Introductionmentioning

confidence: 99%

Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins

Siklitskaya

Gacka

Larowska

et al. 2021

Sci Rep

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Graphene-based nanohybrids are good candidates for various applications. However, graphene exhibits some unwanted features such as low solubility in an aqueous solution or tendency to aggregate, limiting its potential applications. On the contrary, its derivatives, such as graphene oxide (GO) and reduced graphene oxide (RGO), have excellent properties and can be easily produced in large quantities. GO/RGO nanohybrids with porphyrins were shown to possess great potential in the field of photocatalytic hydrogen production, pollutant photodegradation, optical sensing, or drug delivery. Despite the rapid progress in experimental research on the porphyrin-graphene hybrids some fundamental questions about the structures and the interaction between components in these systems still remain open. In this work, we combine detailed experimental and theoretical studies to investigate the nature of the interaction between the GO/RGO and two metal-free porphyrins 5,10,15,20-tetrakis(4-aminophenyl) porphyrin (TAPP) and 5,10,15,20-tetrakis(4-hydroxyphenyl) porphyrin (TPPH)]. The two porphyrins form stable nanohybrids with GO/RGO support, although both porphyrins exhibited a slightly higher affinity to RGO. We validated finite, Lerf–Klinowski-type (Lerf et al. in J Phys Chem B 102:4477, 1998) structural models of GO ($$\hbox {C}_{59}\hbox {O}_{26}\hbox {H}_{26}$$ C 59 O 26 H 26 ) and RGO ($$\hbox {C}_{59}\hbox {O}_{17}\hbox {H}_{26}$$ C 59 O 17 H 26 ) and successfully used them in ab initio absorption spectra simulations to track back the origin of experimentally observed spectral features. We also investigated the nature of low-lying excited states with high-level wavefunction-based methods and shown that states’ density becomes denser upon nanohybrid formation. The studied nanohybrids are non-emissive, and our study suggests that this is due to excited states that gain significant charge-transfer character. The presented efficient simulation protocol may ease the properties screening of new GO/RGO-nanohybrids.

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Section: Introductionmentioning

confidence: 99%

Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins

Siklitskaya

Gacka

Larowska

et al. 2021

Sci Rep

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“…The energy of the B site was the lowest one, in agreement with previous research. 40,41 The lowest energy configuration for GO1 is shown in Fig. 1(b).…”

Section: Resultsmentioning

confidence: 99%

“…The negative binding energy means the interaction is energetically favorable, and the small binding energy denotes physisorption. 41,58 Since the binding energy of this composite was negative, HA/GO1 is a suitable composite for bone and teeth applications.…”

Section: Paper Materials Advancesmentioning

confidence: 99%

“…This value is less than that of HA/GO1, demonstrating that an additional epoxy increased binding between the two complexes. The negative binding energy means the interaction is energetically favorable, and the small binding energy denotes physisorption, 41,58 which indicates it is a suitable composite for bone and teeth applications.…”

Section: Paper Materials Advancesmentioning

confidence: 99%

“…The negative binding energy means the interaction is energetically favorable, and the small binding energy denotes physisorption. 41,58 Since HA/GO4 showed the most robust interactions out of the three HA composites, HA/GO4 is the most suitable composite for bone and teeth applications. Li et al studied a HA/GO composite and found that HA is uniformly decorated on the GO surface through van der Waals bonding.…”

Section: Materials Advances Papermentioning

confidence: 99%

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