The strong effect of substituents on the carbonyl reduction in graphene oxide: A DFT study

The catalytic activity for the adsorption and dehydrogenation of alkanes on a low-symmetry Rh13 cluster (Rh13-Ls) is compared with the same cluster supported on either an unzipped graphene-oxide sheet or a TiO2(110) surface.

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Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC Advances ◽

10.1039/c5ra16683g ◽

2015 ◽

Vol 5 (113) ◽

pp. 92843-92857 ◽

Cited By ~ 38

Author(s):

H. Tavassoli Larijani ◽

M. Darvish Ganji ◽

M. Jahanshahi

Keyword(s):

Amino Acids ◽

Graphene Oxide ◽

Amino Acid ◽

Adsorption Properties ◽

Dft Study ◽

Oxide Surfaces ◽

First Principle ◽

First Principle Calculations

First-principle calculations based on DFT were performed to investigate the adsorption properties of amino acids onto graphene surfaces.

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Reaction pathways for the hydrolysis of (ZnO)3 nanoclusters on graphene oxide as a key step for water splitting reaction– A DFT study

10.1021/scimeetings.1c00964 ◽

2021 ◽

Author(s):

Duwage Perera ◽

Jayendran Rasaiah

Keyword(s):

Graphene Oxide ◽

Water Splitting ◽

Dft Study ◽

Reaction Pathways ◽

Hydrolysis Of

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Effect of Substituents on the P−H Bond Dissociation Enthalpies of Phenylphosphines and Proton Affinities of Phenylphosphine Anions: A DFT Study

The Journal of Physical Chemistry A ◽

10.1021/jp0467752 ◽

2004 ◽

Vol 108 (51) ◽

pp. 11362-11368 ◽

Cited By ~ 15

Author(s):

Pham-Cam Nam ◽

Minh Tho Nguyen ◽

Asit K. Chandra

Keyword(s):

Dft Study ◽

Proton Affinities ◽

Effect Of Substituents ◽

Bond Dissociation

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Selectivity Tuning of Graphene Oxide Based Reliable Gas Sensor Devices by Tailoring the Oxygen Functional Groups: A DFT Study Based Approach

IEEE Transactions on Device and Materials Reliability ◽

10.1109/tdmr.2017.2766291 ◽

2017 ◽

Vol 17 (4) ◽

pp. 738-745 ◽

Cited By ~ 15

Author(s):

I. Maity ◽

K. Ghosh ◽

H. Rahaman ◽

Partha Bhattacharyya

Keyword(s):

Graphene Oxide ◽

Gas Sensor ◽

Functional Groups ◽

Dft Study ◽

Oxygen Functional Groups ◽

Sensor Devices

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Effective methane conversion to methanol on bi-functional graphene-oxide-supported platinum nanoclusters (Pt5) – a DFT study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06002b ◽

2020 ◽

Vol 22 (9) ◽

pp. 4967-4973 ◽

Cited By ~ 2

Author(s):

Chun-Chih Chang ◽

Chi-You Liu ◽

Ying-Chieh Sun

Keyword(s):

Energy Source ◽

Graphene Oxide ◽

Methane Conversion ◽

High Performance ◽

Dft Study ◽

Supported Platinum ◽

Functional Graphene Oxide ◽

Platinum Nanoclusters

Nowadays identifying a high-performance catalyst for converting methane to methanol is crucial because methanol serves as an excellent energy source and has wide chemical applications.

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