Binding of phenolic model compounds with noble metal doped graphene sheets

Verma, Anand Mohan; Agrawal, Kushagra; Kishore, Nanda

doi:10.1016/j.comptc.2018.05.001

Cited by 10 publications

(5 citation statements)

References 30 publications

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“…The structures were relaxed until the maximum residual force reached below 0.02 eV Å−1 . The satisfactory performance of the adopted computational approach has been demonstrated previously for graphene 54 and metallic clusters. [81][82][83] The spin-inversion is an important characteristic of metal-modified graphene structures and, therefore, spin-unrestricted DFT was used and a careful investigation of spin multiplicities was necessary to locate the lowest energy spin states.…”

Section: Dft Methodsmentioning

confidence: 57%

“…Calculations showed that all metal atoms exhibit slight protrusion out of the graphene plane upon bonding with the dangling carbon atoms, and the vertical distance between a metal atom and graphene plane varies from 0.73Å to 1.19Å in good agreement with previous computational studies. 23,54,99 About half of the M SV systems are thermodynamically stable as can be seen from Figure S2. The free energy of formation ranges from -0.19 to -6.47 eV; however, doping with coinage metals and a few of base and platinum group metals is thermodynamically unfavorable (see Supplementary Table S5).…”

Section: Single and Two Mono-vacant Graphenementioning

confidence: 95%

“…The dangling carbon atoms at the edges of the sheet are terminated with hydrogen atoms. 54 Such cluster models have been demonstrated to yield results similar to the extended, periodic graphene catalysts. 55 Pristine graphene sheets are chemically inert, but their reactivity can be tuned with dopants and defects.…”

Section: Modelling Of Graphene Sheetsmentioning

confidence: 95%

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Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Verma¹,

Honkala²,

Melander³

2020

Preprint

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The electrocatalytic CO2 reduction reaction (CO2RR) is considered as one of the most promising approaches to synthesizing carbonaceous fuels and chemicals without utilizing fossil resources. However, current technologies are still in the early phase focusing primarily on identifying optimal electrode materials and reaction conditions. Doped graphene-based materials are among the best CO2RR electrocatalysts and in the present work we have performed a computational screening study to identify suitable graphene catalysts for CO2RR to CO under alkaline conditions. Several types of modified-graphene frameworks doped with metallic and non-metallic elements were considered. After establishing thermodynamically stable electrodes, the electrochemical CO2RR to CO is studied in the alkaline media. Both concerted proton-coupled electron transfer (PCET) and decoupled proton and electron transfer (ETPT) mechanisms were considered by developing and using a generalization of the computational hydrogen electrode approach. It is established that the CO2 electrosorption and associated charge transfer along the ETPT pathway are of utmost importance and significantly impact the electrochemical thermodynamics of CO2RR. Our study suggests an exceptional performance of metal-doped nitrogen-coordinated graphene electrodes, especially 3N-coordinated graphene electrodes.

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Section: Dft Methodsmentioning

confidence: 57%

Section: Single and Two Mono-vacant Graphenementioning

confidence: 95%

See 1 more Smart Citation

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Verma¹,

Honkala²,

Melander³

2020

Preprint

Self Cite

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“…The metal adsorption characteristics on the graphene sheet have been studied by Lopez et al [15] where they report the binding energy of different metals over graphene. From the bio-oil perspective, Verma and Kishore [16] have studied the adsorption characteristics of different model compounds like guaiacol, vanillin, anisole and others over Pt and Pd doped graphene. They also report that while both CMGs are stable, the adsorption of compounds is selective and orientation-dependent on Pt or Pd doping.…”

Section: Introductionmentioning

confidence: 99%

Computational Study on Adsorption Characteristics of Phenol and Guaiacol Over Single and Multiple Nitrogen‐Doped Graphene

Agrawal

Kishore

2021

ChemistrySelect

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The experimental synthesis of nitrogen-doped graphene (Ndoped graphene) has opened the door for its application in many catalytically important processes. In this study, the authors report the properties of N-doped graphene, like the electron density distribution, charge distribution, electrostatic potential, etc. Subsequently, the adsorption characteristics such as the charge transfer, adsorption energy, dipole moment change, etc., are presented for the bio-oil model compounds (phenol and guaiacol) to realize the potential of N-doped graphene in bio-oil deoxygenation. The density functional theory (DFT) method is employed for calculating all the aforementioned properties. It is found that doping with nitrogen significantly alters the electronic properties of graphene favourably. For strong adsorption, either a high charge transfer between the catalyst and the model compound and/or a strong delocalization of the charge on the surface is desired. Both phenol and guaiacol show similar adsorption energy on non-defective and defective N-doped graphene; and increasing the doping does not increase the adsorption energy on the surface.

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“…Furthermore, decoration of graphene and graphene oxide with metals and defects augments the overall reactivity of the materials . Previous studies suggest that transition metal centers act as electrophilic sites, and electron‐rich adsorbates can interact well with these metal centers by induced charge transfer . Our previous study concluded that doping the defective graphene substrate with Pt‐clusters significantly enhances its reactivity toward p‐nitrophenol …”

Section: Introductionmentioning

confidence: 99%

Adsorption of Bromonitromethane over Graphene‐Based Substrates: A Density Functional Theory Analysis

2019

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Disinfection by-products (DBPs) are present ubiquitously in drinking water. These are the by-products of the water disinfection process and are a matter of great concern, as they affect human health. In this work, the adsorption of a model DBP, bromonitromethane (BNM), on pristine graphene, graphene oxide and Ni/Pd/Pt-doped graphene systems has been investigated using density functional theory (DFT) studies. Two adsorption modes have been considered, based on the interaction of BNM with graphene surfaces via the Br atom and the NO 2 functional group. While adsorption of BNM on the pristine graphene is purely physisorption, it has been found that the adsorption capacity of pristine graphene and graphene oxide can be significantly enhanced by doping with Ni/Pd/Pt metals. Particularly, for Ni, the graphene oxide substrate gets involved in H-bonding with the adsorbed BNM. As a result, effective and favorable adsorption occurs. Partial density of states (PDOS) plots reveal the effect of metal doping on the band gap and reactivity of different substrates. Electron density difference plots give insights into the adsorption behavior of BNM.

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Binding of phenolic model compounds with noble metal doped graphene sheets

Cited by 10 publications

References 30 publications

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Computational Screening of Doped Graphene Electrodes for Alkaline CO2 Reduction

Computational Study on Adsorption Characteristics of Phenol and Guaiacol Over Single and Multiple Nitrogen‐Doped Graphene

Adsorption of Bromonitromethane over Graphene‐Based Substrates: A Density Functional Theory Analysis

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