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DFT Study of N₂O Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag).

ABSTRACT: In order to reduce the harm of nitrous oxide (N₂O) on the environment, it is very important to find an effective way to capture and decompose this nitrous oxide. Based on the density functional theory (DFT), the adsorption mechanism of N₂O on the surfaces of M-decorated (M = Mg, Cu or Ag) graphene oxide (GO) was studied in this paper. The results show that the effects of N₂O adsorbed onto the surfaces of Mg-GO by O-end and Cu-GO by N-end are favorable among all of the adsorption types studied, whose adsorption energies are -1.40 eV and -1.47 eV, respectively. Both adsorption manners belong to chemisorption. For Ag-GO, however, both the adsorption strength and electron transfer with the N₂O molecule are relatively weak, indicating it may not be promising for N₂O removal. Moreover, when Gibbs free energy analyses were applied for the two adsorption types on Mg-GO by O-end and Cu-GO by N-end, it was found that the lowest temperatures required to undergo a chemisorption process are 209 °C and 338 °C, respectively. After being adsorbed onto the surface of Mg-GO by O-end, the N₂O molecule will decompose into an N₂ molecule and an active oxygen atom. Because of containing active oxygen atom, the structure O-Mg-GO has strong oxidizability, and can be reduced to Mg-GO. Therefore, Mg-GO can be used as a catalyst for N₂O adsorption and decomposition. Cu-GO can be used as a candidate material for its strong adsorption to N₂O.

SUBMITTER: Liu Z

PROVIDER: S-EPMC6720633 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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DFT Study of N2O Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag).

Liu Zhong Z Cheng Xi-Ren XR Yang Yi-Min YM Jia Hong-Zhang HZ Bai Bao-Quan BQ Zhao Li L

Materials (Basel, Switzerland) 20190816 16

In order to reduce the harm of nitrous oxide (N2O) on the environment, it is very important to find an effective way to capture and decompose this nitrous oxide. Based on the density functional theory (DFT), the adsorption mechanism of N2O on the surfaces of M-decorated (M = Mg, Cu or Ag) graphene oxide (GO) was studied in this paper. The results show that the effects of N2O adsorbed onto the surfaces of Mg-GO by O-end and Cu-GO by N-end are favorable among all o ...[more]

PMID: 31426324

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Project description:We report on the design and testing of new graphite and graphene oxide-based extended ?-conjugated synthetic scaffolds for applications in sustainable chemistry transformations. Nanoparticle-functionalised carbonaceous catalysts for new Fischer Tropsch and Reverse GasWater Shift (RGWS) transformations were prepared: functional graphene oxides emerged from graphite powders via an adapted Hummer's method and subsequently impregnated with uniform-sized nanoparticles. Then the resulting nanomaterials were imaged by TEM, SEM, EDX, AFM and characterised by IR, XPS and Raman spectroscopies prior to incorporation of Pd(II) promoters and further microscopic and spectroscopic analysis. Newly synthesised 2D and 3D layered nanostructures incorporating carbon-supported iron oxide nanoparticulate pre-catalysts were tested, upon hydrogen reduction in?situ, for the conversion of CO2 to CO as well as for the selective formation of CH4 and longer chain hydrocarbons. The reduction reaction was also carried out and the catalytic species isolated and fully characterised. The catalytic activity of a graphene oxide-supported iron oxide pre-catalyst converted CO2 into hydrocarbons at different temperatures (305, 335, 370 and 405?°C), and its activity compared well with that of the analogues supported on graphite oxide, the 3-dimensional material precursor to the graphene oxide. Investigation into the use of graphene oxide as a framework for catalysis showed that it has promising activity with respect to reverse gas water shift (RWGS) reaction of CO2 to CO, even at the low levels of catalyst used and under the rather mild conditions employed at atmospheric pressure. Whilst the ?-Fe2O3 decorated graphene oxide-based pre-catalyst displays fairly constant activity up to 405?°C, it was found by GC-MS analysis to be unstable with respect to decomposition at higher temperatures. The addition of palladium as a promoter increased the activity of the iron functionalised graphite oxide in the RWGS. The activity of graphene oxide supported catalysts was found to be enhanced with respect to that of iron-functionalised graphite oxide with, or without palladium as a promoter, and comparable to that of Fe@carbon nanotube-based systems tested under analogous conditions. These results display a significant step forward for the catalytic activity estimations for the iron functionalised and rapidly processable and scalable graphene oxide. The hereby investigated phenomena are of particular relevance for the understanding of the intimate surface morphologies and the potential role of non-covalent interactions in the iron oxide-graphene oxide networks, which could inform the design of nano-materials with performance in future sustainable catalysis applications.

Dataset Information

DFT Study of N₂O Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag).

Publications

DFT Study of N<sub>2</sub>O Adsorption onto the Surface of M-Decorated Graphene Oxide (M = Mg, Cu or Ag).

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