Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study

Wang, Ning; Wang, Likun; Tan, Qinggang; Pan, Yun‐Xiang

doi:10.1016/s2095-4956(13)60064-9

Cited by 9 publications

(9 citation statements)

References 27 publications

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“…8,22−25 It has been predicted, however, that the barrier can be lowered in the presence of a perpendicular electric field 26,27 or at defects and edges. 24,28,29 For nonfreestanding graphene, the barrier can be substantially lower as shown in this report. A few experimental studies report partial hydrogenation of graphene at high-pressure H 2 (P H 2 > 1 bar).…”

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confidence: 54%

“…While functionalization of graphene with atomic H is well established, functionalization using H 2 molecules is less explored − and is in general energetically unfavorable due to the high stability of the H 2 molecule. For free-standing graphene, the barrier for dissociative adsorption is estimated to be 3.1–3.4 eV. ,− It has been predicted, however, that the barrier can be lowered in the presence of a perpendicular electric field , or at defects and edges. ,, For nonfree-standing graphene, the barrier can be substantially lower as shown in this report. A few experimental studies report partial hydrogenation of graphene at high-pressure H 2 ( P H 2 > 1 bar). − Additionally, it has been proposed that nanoparticles can dissociate H 2 and transfer the resulting hydrogen atoms to the graphene through spillover effects. − The validity of this spillover phenomenon was however questioned in a recent theoretical study .…”

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confidence: 61%

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Exciting H₂ Molecules for Graphene Functionalization

et al. 2017

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Hydrogen functionalization of graphene by exposure to vibrationally excited H molecules is investigated by combined scanning tunneling microscopy, high-resolution electron energy loss spectroscopy, X-ray photoelectron spectroscopy measurements, and density functional theory calculations. The measurements reveal that vibrationally excited H molecules dissociatively adsorb on graphene on Ir(111) resulting in nanopatterned hydrogen functionalization structures. Calculations demonstrate that the presence of the Ir surface below the graphene lowers the H dissociative adsorption barrier and allows for the adsorption reaction at energies well below the dissociation threshold of the H-H bond. The first reacting H molecule must contain considerable vibrational energy to overcome the dissociative adsorption barrier. However, this initial adsorption further activates the surface resulting in reduced barriers for dissociative adsorption of subsequent H molecules. This enables functionalization by H molecules with lower vibrational energy, yielding an avalanche effect for the hydrogenation reaction. These results provide an example of a catalytically active graphene-coated surface and additionally set the stage for a re-interpretation of previous experimental work involving elevated H background gas pressures in the presence of hot filaments.

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confidence: 54%

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confidence: 61%

Exciting H₂ Molecules for Graphene Functionalization

et al. 2017

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“…For the H 2 O case, the calculated E b is 0.98 eV, which is lower than that on phosphorene , and comparable with that on graphene and modified MoS 2 . For the H 2 case, the calculated E b is 1.01 eV, which is several times lower than that on pure and modified graphene and comparable to that of phosphorene. , The recovery time is a critical characteristic for the application of the material in hydrogen storage devices. , According to the conventional transition state theory, 2D B 3 C 2 P 3 possesses fast recovery time of ∼7 fs at the room temperature of 300 K.…”

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confidence: 85%

First-Principles Prediction of Two-Dimensional B₃C₂P₃and B₂C₄P₂: Structural Stability, Fundamental Properties, and Renewable Energy Applications

Kistanov

Shcherbinin

Ustiuzhanina

et al. 2021

J. Phys. Chem. Lett.

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The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic stability. 2D B3C2P3 is a moderate band gap semiconductor, while 2D B2C4P2 is a zero band gap semiconductor. It has also been shown that 2D B3C2P3 has a highly tunable band gap under the effect of strain and substrate engineering. Moreover, 2D B3C2P3 produces low barriers for dissociation of water and hydrogen molecules on its surface, and shows fast recovery after desorption of the molecules. The novel materials can be fabricated by carbon doping of boron phosphide, and directly by arc discharge and laser ablation and vaporization. Applications of 2D B3C2P3 in renewable energy and straintronic nanodevices have been proposed. TOC: Novel 2D B3C2P3 is predicted and proposed for application in renewable energy devices.

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“…1004 A slight decrease of the activation energy for H 2 dissociation was reported on N-G 1022 and for graphene bearing hydroxyl groups. 1023 DFT results thus suggest that it could be difficult for chemisorbed H atoms to move freely at near-ambient temperatures, since diffusion requires C−H bond dissociation, with a relatively high activation energy. Interestingly, it has been proposed that the use of a shuttle gas (H 2 O, HF, or NH 3 ) can make the migration easier via coadsorption.…”

Section: Hydrogen and Oxygen Spillovermentioning

confidence: 99%

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

2019

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Fermi level in vii) are shown in purple in ii)-vi) with an iso-value of ±0.003 a.u. Reprinted with permission from ref 57 . Copyright 2014 from the Royal Society of Chemistry; b) Molecular model of a corannulene-like element functionalized with three carboxylic groups from two different perspectives in the cpk representation (on the left). The final structure (190 elements in a cubic cell of 60 Å in size) obtained from random packing of the individual elements (on the right). Cyan: carbon, red: oxygen, white: hydrogen. Reprinted with permission from ref 59 Copyright 2017 from Elsevier; c) Side-views of Ru13 adsorbed on Gr-DV-2COOH site before (on left panel) and after a proton jump (right panel). C atoms are in black, O in red, H in with white and Ru in mocha. Reprinted with permission from ref 60 Copyright 2014 from Elsevier; and d) Spin-density projection in µB/a.u. 2 on the graphene plane around i) the hydrogen chemisorption defect (∆) and ii) the vacancy defect in the a sublattice. Carbon atoms corresponding to the a sublattice (o) and to the b sublattice (•) are distinguished. Simulated STM images of the defects are shown in iii) and iv), respectively. Reprinted with permission from ref 61 .

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Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study

Cited by 9 publications

References 27 publications

Exciting H₂ Molecules for Graphene Functionalization

Exciting H₂ Molecules for Graphene Functionalization

First-Principles Prediction of Two-Dimensional B₃C₂P₃and B₂C₄P₂: Structural Stability, Fundamental Properties, and Renewable Energy Applications

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

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Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study

Cited by 9 publications

References 27 publications

Exciting H2 Molecules for Graphene Functionalization

Exciting H2 Molecules for Graphene Functionalization

First-Principles Prediction of Two-Dimensional B3C2P3and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

A Theory/Experience Description of Support Effects in Carbon-Supported Catalysts

Contact Info

Product

Resources

About

Exciting H₂ Molecules for Graphene Functionalization

Exciting H₂ Molecules for Graphene Functionalization

First-Principles Prediction of Two-Dimensional B₃C₂P₃and B₂C₄P₂: Structural Stability, Fundamental Properties, and Renewable Energy Applications