Surface study of platinum decorated graphene towards adsorption of NH 3 and CH 4

Rad, Ali Shokuhi; Pazoki, Hossein; Mohseni, Soheil; Zareyee, Daryoush; Peyravi, Majid

doi:10.1016/j.matchemphys.2016.07.002

Cited by 53 publications

(21 citation statements)

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“…The adsorption energy of the first CH 4 molecule is −0.861 eV, which is significantly larger than the adsorption energy of the intrinsic graphene to the CH 4 molecule. It is also higher than that of the Ag modified [ 31 ] and Pt modified [ 32 ] graphene. Furthermore, the modification of GR by Mn atoms considerably improves the CH 4 adsorption capacity of the system.…”

Section: Resultsmentioning

confidence: 85%

“…Rad et al. [ 32 ] used the Gaussian software to calculate that the NH 3 and CH 4 gas molecules on Pt‐modified graphene have higher adsorption energy, higher charge transfer, smaller intermolecular distance, and higher orbital hybridization than that of the original graphene, in which the adsorption energy of CH 4 increases to −0.485 eV. Chen et al.…”

Section: Introductionmentioning

confidence: 99%

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Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Zhao

Chen

Song

et al. 2020

Advcd Theory and Sims

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Graphene (GR), as a 2D carbon nanomaterial with high specific surface area, is one of the primary candidates for energy‐storage applications. In this work, the adsorption properties of graphene and Mn‐modified graphene (Mn‐GR) systems for CH4 molecules are investigated, based on first‐principles density functional theory. It is found that intrinsic graphene adsorbs CH4 molecules weakly. The single side can adsorb up to 4 CH4 molecules, and the average adsorption energy is −0.220 eV per CH4. Mn atom modification can significantly improve the adsorption performance of GR system on CH4. The structure with the largest methane storage capacity is that the GR modified by two Mn atoms that are located in the spacer holes on the opposite sides. The system can adsorb 10 CH4 molecules on both sides, the CH4 adsorption amount can reach 32.93 wt%, and the average adsorption energy is −0.402 eV per CH4. The interaction between the Mn atom and graphene is mainly between the d orbital of the Mn atom and the p orbital of the C atom. After the CH4 molecule is adsorbed, charge transfer occurs between Mn atoms and CH4, which results in a Coulomb attraction and enhances the adsorption performance of CH4 molecules.

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Section: Resultsmentioning

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Zhao

Chen

Song

et al. 2020

Advcd Theory and Sims

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“…For the NH 3 molecule adsorption on the PL-GaN sheet, it is found that the N atom in NH 3 is directly bonded to one Ga atom in the PL-GaN sheet with relatively large E ads of À0.871 eV, very similar to the cases of NH 3 molecule adsorbed on GaN nanotube, 15 transition metal-doped graphene 38,39 or carbon nanotubes. 40 Meanwhile, the corresponding adsorbate distance of Ga-N bond between the N atom in NH 3 and the Ga atom in sheet is 2.19Å, which is a little larger than the Ga-N bond lengths in the PL-GaN sheet, but similar to the Ga-N bond lengths in the small GaN clusters 36,37,[41][42][43] and nonpolar GaN surface.…”

Section: The Adsorption Of Molecular Gases On the Pl-gan Sheetmentioning

confidence: 77%

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

et al. 2017

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aMotivated by the recent realization of two-dimensional (2D) nanomaterials as gas sensors, we have investigated the adsorption of gas molecules (SO 2 , NO 2 , HCN, NH 3 , H 2 S, CO, NO, O 2 , H 2 , CO 2 , and H 2 O) on the graphitic GaN sheet (PL-GaN) using density functional theory calculations. It is found that among these gases, only SO 2 and NH 3 gas molecules are chemisorbed on the PL-GaN sheet with apparent charge transfer and reasonable adsorption energies. The electronic properties (especially the electric conductivity) of the PL-GaN sheet showed dramatic changes after the adsorption of NH 3 and SO 2 molecules. However, the strong adsorption of SO 2 on the PL-GaN sheet makes desorption difficult, which precludes its application to SO 2 sensors. Therefore, the PL-GaN sheet should be a highly sensitive and selective NH 3 sensor with short recovery time. Furthermore, the adsorption of NO (or NO 2 ) molecules introduces spin polarization in the PL-GaN sheet with a magnetic moment of about 1 m B , indicating that magnetic properties of the PL-GaN sheet are changed obviously. Based on the change of magnetic properties of the PL-GaN sheet before and after molecule adsorption, the PL-GaN sheet could be used as a highly selective magnetic gas sensor for NO and NO 2 detection.

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“…As for NH 3 , it has relatively smaller Eads of −0.84, −1.14, −1.53 and − 1.79 eV, respectively. The adsorption energy of NO and NH 3 adsorption on pristine graphene is 0.30 and 0.10 eV, therefore, decoration of Pt in graphene significantly enhances the interaction between them. The adsorption of NO and NH 3 on the four catalysts are all belong to strong chemical adsorption.…”

Section: Resultsmentioning

confidence: 99%

Adsorption behavior of Pt embedded on N‐doped graphene sheets toward NO and NH₃ molecules

Gao

et al. 2019

Applied Organom Chemis

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NO and NH3 are key gases involved in the selective catalytic reduction reaction. To gain insight of gas adsorption characteristics, Pt‐decorated graphene with four different graphene‐based supports for adsorbing NO and NH3 has been investigated by first‐principles density functional theory (DFT) calculations. The adsorption structure, adsorption energy, charge distribution and electronic properties of NO and NH3 on Pt/xN‐GN surface are thoroughly explored. Additionally, density of states and Fermi softness are calculated to analyze the support effects. It is found that NO is strongly adsorbed on Pt/xN‐GN with considerable adsorption energy of 1.68–4.41 eV, while NH3 is relatively weaker adsorbed on the same catalysts with adsorption energy of 0.84–1.79 eV. In addition, Fermi softness and bond length of Pt atom and N atom of adsorbate were found to be effective descriptors of adsorption on the Pt/xN‐GN surface. Our work reveals that Pt/xN‐GN can adsorb NO and NH3 well, which may be a useful clue for following selective catalytic reduction reaction.

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Surface study of platinum decorated graphene towards adsorption of NH 3 and CH 4

Cited by 53 publications

References 50 publications

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

Adsorption behavior of Pt embedded on N‐doped graphene sheets toward NO and NH₃ molecules

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Surface study of platinum decorated graphene towards adsorption of NH 3 and CH 4

Cited by 53 publications

References 50 publications

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Methane Adsorption Properties of Mn‐Modified Graphene: A First‐Principles Study

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

Adsorption behavior of Pt embedded on N‐doped graphene sheets toward NO and NH3 molecules

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Adsorption behavior of Pt embedded on N‐doped graphene sheets toward NO and NH₃ molecules