Methane adsorption on the surface of a model of shale: A density functional theory study

Zhu, Yiming; Su, Hong; Jing, Yuan; Guo, Jianchun; Tang, Junlei

doi:10.1016/j.apsusc.2016.06.033

Cited by 27 publications

(8 citation statements)

References 73 publications

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“…DFT calculations have been applied successfully to analyze the defective carbon-based graphene-like systems containing the same type of defects as in this paper, such as carbon-based fullerene-like sulfocarbide [28], fullerene-like phosphorus carbide [29] and graphene-like model systems based on coronene and corannulene molecules [30]. The goal of the study was to investigate the CH 4 adsorption properties of ELD graphene as well as ELD graphene when modified by a single Mn atom or two Mn atoms at an atomic level by using the Cambridge Sequential Total Energy Package (CASTEP) module in the Materials Studio software [31]. Perdew-Burke-Ernzerhof (PBE) and generalized gradient approximation (GGA) functionals were selected for the calculations [32], and the interaction between electrons and ions was approximately calculated using OTFG ultrasoft.…”

Section: Calculation Methods and Modelsmentioning

confidence: 99%

Extended Line Defect Graphene Modified by the Adsorption of Mn Atoms and Its Properties of Adsorbing CH4

Zhang¹,

Yang²,

Zhang³

et al. 2022

Nanomaterials

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Extended line defect (ELD) graphene is a two-dimensional (2D) topologically defective graphene with alternate octagonal and quadrilateral carbon rings as basic defective units. This paper reports on the CH4 adsorption properties of ELD graphene according to the first principles of density functional theory (DFT). The effects on the CH4 adsorption of ELD graphene when modified by a single Mn atom or two Mn atoms were investigated, respectively. An ELD-42C graphene configuration consisting of 42 C atoms was first constructed. Then, the ELD-42C graphene configuration was used as a substrate, and a Mn-ELD-42C graphene configuration was obtained by modifying it with a single Mn atom. The results showed that the most stable adsorption site for Mn atoms was above the quadrilateral carbon ring. This Mn-ELD-42C graphene configuration could only stably adsorb up to 30 CH4 molecules on each side, with an average adsorption energy of −0.867 eV/CH4 and an adsorption capacity of 46.25 wt%. Three 2Mn-ELD-42C graphene configurations were then obtained by modifying the ELD-42C graphene substrate with two Mn atoms. When the two Mn atoms were located on either side of a 2Mn-ELD-42C graphene configuration and above the two octagonal carbon rings adjacent to the same quadrilateral carbon ring, it was able to adsorb up to 40 CH4 molecules on each side, with an average adsorption energy of −0.862 eV/CH4 and a CH4 adsorption capacity of 51.09 wt%.

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Section: Calculation Methods and Modelsmentioning

confidence: 99%

Extended Line Defect Graphene Modified by the Adsorption of Mn Atoms and Its Properties of Adsorbing CH4

Zhang¹,

Yang²,

Zhang³

et al. 2022

Nanomaterials

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“…Generally, the adsorption force between gas molecules and pore walls decreased with increasing pore width (Burggraaf 1999;Cui et al 2004). During the adsorption of methane on shale matrix after hydrocarbon generation, the physical adsorption acts as the leading pattern and controlled by Van der Waals force (Kumar et al 2015;Tao and Rappe 2014;Zhua et al 2016). Therefore, the adsorption force of CH 4 on the shale matrix decreases with increasing pore width.…”

Section: Pore Structurementioning

confidence: 99%

Quantitative characterization of pore network and influencing factors of methane adsorption capacity of transitional shale from the southern North China Basin

Liu

Wang

et al. 2021

J Petrol Explor Prod Technol

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Quantitative characterization of pore structure and analysis of influencing factors of methane adsorption are important segments in shale gas reservoir and resources evaluation and have not been systematically carried out in marine–continental shale series. A series of integrated methods, including total organic carbon (TOC) contents, Rock-Eval pyrolysis, mineral composition analysis, pore structure measurement, high-pressure CH4 adsorption analysis and FE-SEM observation, were conducted on 12 transitional shale samples of well WBC-1 in the southern North China Basin (SNCB). The results indicate that TOC contents of the transitional shales range from 1.03 to 8.06% with an average of 2.39%. The transitional shale consists chiefly of quartz, white mica and clay minerals. Interparticle pore, intraparticle pore, dissolution pore and microfracture were observed in the FE-SEM images. The specific surface area (SSA) of BET for the samples ranges from 3.3612 to 12.1217 m2/g (average: 6.9320 m2/g), whereas the DR SSA for the samples ranges from 12.9844 to 35.4267 m2/g (average: 19.67 m2/g). The Langmuir volume (VL) ranges from 2.05 to 4.75 cm3/g (average = 2.43 cm3/g). There is unobvious correction between BET and DR SSA with TOC contents, which means inorganic pores are the main component of pore space in the transitional shale from the SNCB. The relationship of SSA and pore volume shows that micropore has a greater impact on the CH4 adsorption capacity than mesopore–macropore in the transitional shale. Different from shales in other petroliferous basin, clay minerals are the primary factor affecting adsorption capacity of CH4 for transitional shale in this study. The pore structure of the transitional shale for this study is characterized by higher fractal dimension and more heterogeneous pore structure compared to shale in other petroliferous basin. This study provides an example and new revelation for the influencing factors of pore structure and methane adsorption capacity of marine–continental transitional shale.

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“…34 Zhu et al studied the optimal adsorption sites of methane molecules on shale using density functional theory. 35 Based on molecular mechanics (MM) and MD, Song et al observed that methane molecules were adsorbed preferentially at the edge of crystallite structure and tended to aggregate around the branched chain of the crystallite structure. 36 Meng et al analyzed the effects of its oxygen-containing functional group on methane adsorption by constructing the Zhaozhuang coal molecule model, and it was discovered that carbonyl has a greatest effect on methane adsorption.…”

Section: Introductionmentioning

confidence: 99%

“…You et al constructed a coal molecule and simulated the electrostatic interaction between the heteroatom group on the surface of the coal molecule and methane molecules by molecular dynamics (MD) . Zhu et al studied the optimal adsorption sites of methane molecules on shale using density functional theory . Based on molecular mechanics (MM) and MD, Song et al observed that methane molecules were adsorbed preferentially at the edge of crystallite structure and tended to aggregate around the branched chain of the crystallite structure .…”

Section: Introductionmentioning

confidence: 99%

Crystallite Structure Characteristics and Its Influence on Methane Adsorption for Different Rank Coals

Meng

Niu

2019

ACS Omega

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The ability of coal to adsorb methane depends on the coal microstructure; however, the research on its exploration is still underway. In this paper, a new method was adopted to investigate the evolution characteristics of the crystallite structure of eight different rank coals and its influence on the methane adsorption capacity. The crystallite lattice parameters, including d002, Lc, La, Nave, and fa, were determined by curve fitting analysis of X-ray diffraction (XRD) spectra. The methane adsorption experiments were carried out through a static capacity method, and the methane adsorption parameters (VL, PL) were measured. Correlations were established for the crystallite lattice parameters and the methane adsorption parameters. From the results obtained, there is a good negative linear relationship between VL and d002 and a good exponential relationship between PL and d002, indicating that the increasing d002 can weaken the methane adsorption capacity. VL displays an exponential increase with increasing Lc and Nave, whilePL presents a linear decrease, but reverse variations are emerged in the process of change for both, and the methane adsorption capacity is weaken temporarily. VL presents a lognormal distribution with increasing La, and the minimum value appears at La = 1.85–1.9 nm. VL and PL both obey lognormal distribution with increasing La/Lc, but their trends are completely opposite, and the methane adsorption capacity is the strongest at La/Lc = 0.85–0.9. As fa increases, VL and PL present an overall exponential increase and an overall exponential decrease, respectively, but reverse changes also emerge. The methane adsorption is related to the crystallite structure characteristics of coal. Finally, the influence mechanism of the crystallite structure evolution on the methane adsorption capacity was analyzed, which has great significance for prevention of gas disasters in underground coal mines.

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Methane adsorption on the surface of a model of shale: A density functional theory study

Cited by 27 publications

References 73 publications

Extended Line Defect Graphene Modified by the Adsorption of Mn Atoms and Its Properties of Adsorbing CH4

Extended Line Defect Graphene Modified by the Adsorption of Mn Atoms and Its Properties of Adsorbing CH4

Quantitative characterization of pore network and influencing factors of methane adsorption capacity of transitional shale from the southern North China Basin

Crystallite Structure Characteristics and Its Influence on Methane Adsorption for Different Rank Coals

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