Methane adsorption on graphene from first principles including dispersion interaction

Thierfelder, Christian; Witte, Matthias; Blankenburg, Stephan; Rauls, E.; Schmidt, Wolf Gero

doi:10.1016/j.susc.2011.01.012

Cited by 138 publications

(83 citation statements)

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“…For this configuration, the adsorption energy value is -0.295 eV per CH 4 molecule and the CH 4 -Ti distance is 3.899 Å . Compared with the values of CH 4 on graphene in literature (Thierfelder et al 2011), the energy on Ti 2 CO 2 is very close to the calculated value (0.26-0.32) and larger than experimental value (0.12-0.14). The calculated density of electron shows that there is no electronic exchange between CH 4 and Ti 2 CO 2 .…”

Section: Resultssupporting

confidence: 82%

Preparation and methane adsorption of two-dimensional carbide Ti2C

et al. 2016

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Here a novel material for methane adsorption was synthesized and studied, which is a graphene-like twodimensional (2D) carbide (Ti 2 C, a member of MXenes), formed by exfoliating Ti 2 AlC powders in a solution of lithium fluoride (LiF) and hydrochloric acid (HCl) at 40°C for 48 h. Based on first-principles calculation, theoretically perfect Ti 2 C with O termination has a specific surface area (SSA) of 671 m 2 g -1 and methane storage capacity is 22.9 wt%. Experimentally, 2.85 % exfoliated Ti 2 C with mesopores shown methane capacity of 11.58 cm 3 (STP: 0°C, 1 bar) g -1 (0.82 wt%) under 5 MPa and the SSA was 19.1 m 2 g -1 . For Ti 2 C sample intercalated with NH 3 ÁH 2 O, the adsorbed amount was increased to 16.81 cm 3 (STP) g -1 at same temperature. At the temperature of 323 K, the adsorbed amount of as-prepared Ti 2 C was increased to 52.76 cm 3 (STP) g -1 . For fully exfoliated Ti 2 C, the methane capacity was supposed to be 28.8 wt% or 1148 V (STP)v -1 . Ti 2 C theoretically has much larger volume methane capacity than current methane storage materials, though its SSA is not very high.

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Section: Resultssupporting

confidence: 82%

Preparation and methane adsorption of two-dimensional carbide Ti2C

et al. 2016

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“…These results further illustrate that methane prefers to be absorbed on the sites directly above the carbon atoms of the surface of the kerogen rather than above the center of the six-membered ring. These results are in good agreement with the results reported by literaure [50].…”

Section: Wave-function Analysis Of Ch 4 Adsorption On the Kerogensupporting

confidence: 93%

“…Debosruti Dutta and coworkers [49] investigated the adsorption of methane on grapheme substrate and found that defects enhanced methane adsorption. C. Thierfelder and coworkers [50] studied methane adsorption on graphene by first principle. Their results illustrated that methane prefers to be absorbed on the carbon atoms of graphene rather than above the center of the six-membered rings.…”

Section: Introductionmentioning

confidence: 99%

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

Zhu

Jing

et al. 2016

Applied Surface Science

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“…Comparing our results with those from the theoretical studies performed by Thierfelder et al [48] on the adsorption of CH 4 on graphene, our estimates of adsorption energies are somewhat underestimated because van der Waals interactions are neglected. Our results are, however, in good agreement with the GGA-based estimates of Thierfelder et al, and we expect that the binding energy between CH 4 and BCN to be stronger by approximately 8 kJ mol À1 than is suggested by our calculations.…”

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confidence: 67%

Remarkable Uptake of CO₂ and CH₄ by Graphene‐Like Borocarbonitrides, B_xC_yN_z

et al. 2011

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The surface areas and uptake of CO(2) and CH(4) by four graphene samples are measured and compared with activated charcoal. The surface areas are in the range of 5-640 m(2) g(-1), whereas the CO(2) and CH(4) uptake values are in the range of 18-45 wt % (at 195 K, 0.1 MPa) and 0-2.8 wt % (at 273 K, 5 MPa), respectively. The CO(2) and CH(4) uptake values of the graphene samples vary linearly with the surface area. In contrast, graphene-like B(x)C(y)N(z) samples with compositions close to BC(2)N exhibit surface areas in the range of 1500-1990 m(2) g(-1) and CO(2) and CH(4) uptake values in the ranges 97-128 wt % (at 195 K, 0.1 MPa) and 7.5-17.3 wt %, respectively. The uptake of these gases varies exponentially with the surface area of the B(x)C(y)Z(n) samples, and the uptake of CH(4) varies proportionally with that of CO(2). The uptake of CO(2) for the best BC(2)N sample is 64 wt % at 298 K. The large uptake of both CO(2) and CH(4) gases by BC(2)N betters the performance of graphenes and activated charcoal. First-principles calculations show that the adsorption of CO(2) and CH(4) is more favored on BCN samples compared to graphene.

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Methane adsorption on graphene from first principles including dispersion interaction

Cited by 138 publications

References 50 publications

Preparation and methane adsorption of two-dimensional carbide Ti2C

Preparation and methane adsorption of two-dimensional carbide Ti2C

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

Remarkable Uptake of CO₂ and CH₄ by Graphene‐Like Borocarbonitrides, B_xC_yN_z

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Methane adsorption on graphene from first principles including dispersion interaction

Cited by 138 publications

References 50 publications

Preparation and methane adsorption of two-dimensional carbide Ti2C

Preparation and methane adsorption of two-dimensional carbide Ti2C

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

Remarkable Uptake of CO2 and CH4 by Graphene‐Like Borocarbonitrides, BxCyNz

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Remarkable Uptake of CO₂ and CH₄ by Graphene‐Like Borocarbonitrides, B_xC_yN_z