Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

2021 ◽  
Author(s):  
Rylan Rowsey ◽  
Erin E. Taylor ◽  
Stephan Irle ◽  
Nicholas P. Stadie ◽  
Robert K. Szilagyi
Keyword(s):  
Porous Carbon ◽  
Methane Adsorption ◽  
Carbon Surfaces

scholarly journals Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

2021 ◽  
Author(s):  
Rylan Rowsey ◽  
Erin E Taylor ◽  
Stephan Irle ◽  
Nicholas P Stadie ◽  
Robert Szilagyi
Keyword(s):  
Porous Carbon ◽  
Density Functional ◽  
Rational Design ◽  
Carbon Materials ◽  
Computational Cost ◽  
Experimental Studies ◽  
Methane Adsorption ◽  
Basis Set ◽  
Edge Structure ◽  
Carbon Surfaces

<div> <div> <div> <p>Experimental studies and theoretical models presently disagree on methane adsorption energetics on carbon materials that include crystalline graphene-like structures to amorphous materials with or without significant edge structure. However, this information is critical for the rational design and optimization of the structure and composition of adsorbents for natural gas storage. The delicate nature of the interactions inherent to methane physisorption, such as dispersion interactions, polarization of both the adsorbent and the adsorbate, interplay between H- bonding and tetrel bonding, and induced dipole/Coulomb interactions, requires computational treatment at the highest possible level of theory while remaining non-prohibitive in terms of computational cost. In this study, we employ the smallest reasonable computational model, a maquette, of porous carbon surfaces with a central atomic binding site for substitution. The most accurate predictions of the methane adsorption energetics were achieved by electron-correlated molecular orbital theory (CCSD(T)) and hybrid density functional theory (MN15) calculations, both employing a saturated all-electron basis set. The characteristic geometry of methane adsorption on a carbon surface was likened to a “lander” position over the ring centers of the adsorbent. This adsorbate/adsorbent arrangement arises due to bonding interactions of the adsorbent π-system with the proximal H–C bonds of methane, in addition to tetrel bonding between the antibonding orbital of the distal C–H bond and the central atom of the maquette (C, B, or N). The polarization of the electron density as well as structural deformations in both the adsorbate and adsorbent molecules clearly indicate a ~3 kJ mol-1 preference for methane binding on the N-substituted maquette. In this study, the B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed. The calculated thermodynamic results indicate an unambiguous guiding strategy toward incorporating electron- enriched substitutions (e.g., N) in carbon materials as a way to increase methane storage capacity over electron deficient (e.g., B) modifications. The thermochemical calculation methodologies were critically evaluated in order to establish a conceptual agreement between the experimental isosteric heat of adsorption and the binding enthalpies/free energies from statistical thermodynamics principles. </p> </div> </div> </div>

scholarly journals Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

2021 ◽  
Author(s):  
Rylan Rowsey ◽  
Erin E Taylor ◽  
Stephan Irle ◽  
Nicholas P Stadie ◽  
Robert Szilagyi
Keyword(s):  
Porous Carbon ◽  
Density Functional ◽  
Rational Design ◽  
Carbon Materials ◽  
Computational Cost ◽  
Experimental Studies ◽  
Methane Adsorption ◽  
Basis Set ◽  
Edge Structure ◽  
Carbon Surfaces

<div> <div> <div> <p>Experimental studies and theoretical models presently disagree on methane adsorption energetics on carbon materials that include crystalline graphene-like structures to amorphous materials with or without significant edge structure. However, this information is critical for the rational design and optimization of the structure and composition of adsorbents for natural gas storage. The delicate nature of the interactions inherent to methane physisorption, such as dispersion interactions, polarization of both the adsorbent and the adsorbate, interplay between H- bonding and tetrel bonding, and induced dipole/Coulomb interactions, requires computational treatment at the highest possible level of theory while remaining non-prohibitive in terms of computational cost. In this study, we employ the smallest reasonable computational model, a maquette, of porous carbon surfaces with a central atomic binding site for substitution. The most accurate predictions of the methane adsorption energetics were achieved by electron-correlated molecular orbital theory (CCSD(T)) and hybrid density functional theory (MN15) calculations, both employing a saturated all-electron basis set. The characteristic geometry of methane adsorption on a carbon surface was likened to a “lander” position over the ring centers of the adsorbent. This adsorbate/adsorbent arrangement arises due to bonding interactions of the adsorbent π-system with the proximal H–C bonds of methane, in addition to tetrel bonding between the antibonding orbital of the distal C–H bond and the central atom of the maquette (C, B, or N). The polarization of the electron density as well as structural deformations in both the adsorbate and adsorbent molecules clearly indicate a ~3 kJ mol-1 preference for methane binding on the N-substituted maquette. In this study, the B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed. The calculated thermodynamic results indicate an unambiguous guiding strategy toward incorporating electron- enriched substitutions (e.g., N) in carbon materials as a way to increase methane storage capacity over electron deficient (e.g., B) modifications. The thermochemical calculation methodologies were critically evaluated in order to establish a conceptual agreement between the experimental isosteric heat of adsorption and the binding enthalpies/free energies from statistical thermodynamics principles. </p> </div> </div> </div>

Methane Adsorption on Chemically Modified Microwave Irradiated Palm Shell Porous Carbon

2014 ◽  
Vol 1043 ◽  
pp. 175-179 ◽  
Author(s):  
Noor Shawal Nasri ◽  
Usman Dadum Hamza ◽  
Nor Aishah Saidina Amin ◽  
Murtala Musa Ahmed ◽  
Jibril Mohammed ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Porous Carbon ◽  
Low Cost ◽  
Initial Pressure ◽  
Methane Adsorption ◽  
Chemically Modified ◽  
Palm Shell ◽  
Isotherm Equations ◽  
Kinetics Of ◽  
Best Fit

Low-cost palm shell was used as a precursor for preparation of porous carbons via chemical impregnation with K2CO3 and microwave heating. Volumetric adsorption setup was used to measure the adsorption capacity of methane at 303.15 K under pressure up to 4 bars. The methane adsorption data was modelled by Langmuir, Freundlich, and Dubinin–Radushkevich (DR) isotherm equations. Langmuir and Freundlich models were found to have the best fit than DR isotherm. The kinetics of methane adsorption on the microwave porous carbon followed pseudosecond-order model equation. The highest methane adsorption capacity obtained was 3.533 mmol/g at 4 bar and 303.15 K. It was noticed that there is increase in adsorption with increased in initial pressure. The porous carbon displayed good adsorption characteristics for methane.

Effects of carbonyl group formation on ammonia adsorption of porous carbon surfaces

2007 ◽  
Vol 311 (1) ◽  
pp. 311-314 ◽  
Author(s):  
Byung-Joo Kim ◽  
Soo-Jin Park
Keyword(s):  
Carbonyl Group ◽  
Porous Carbon ◽  
Group Formation ◽  
Ammonia Adsorption ◽  
Carbon Surfaces

Studies of porous carbon surfaces by high resolution nuclear magnetic resonance of adsorbed liquids

Carbon ◽  
1972 ◽  
Vol 10 (3) ◽  
pp. 329
Author(s):  
J. Conard ◽  
S. Gradsztajn
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
High Resolution ◽  
Porous Carbon ◽  
Carbon Surfaces ◽  
Nuclear Magnetic

scholarly journals Double probe approach to protein adsorption on porous carbon surfaces

Carbon ◽  
2017 ◽  
Vol 112 ◽  
pp. 103-110 ◽  
Author(s):  
Balázs Nagy ◽  
Ajna Tóth ◽  
Irina Savina ◽  
Sergey Mikhalovsky ◽  
Lyuba Mikhalovska ◽  
...  
Keyword(s):  
Protein Adsorption ◽  
Porous Carbon ◽  
Double Probe ◽  
Carbon Surfaces ◽  
Probe Approach

Ultrathin Carbon Nanosheets for Highly-efficient Capacitive K-ion and Zn-ion Storage

2020 ◽  
Author(s):  
Yamin Zhang ◽  
Zhongpu Wang ◽  
Deping Li ◽  
Qing Sun ◽  
Kangrong Lai ◽  
...  
Keyword(s):  
Energy Storage ◽  
Porous Carbon ◽  
Metal Ion ◽  
Rate Capability ◽  
Energy Storage Devices ◽  
Capacity Retention ◽  
Carbon Nanosheets ◽  
Storage Devices ◽  
High Efficient ◽  
Ion Storage

<p></p><p>Porous carbon has attracted extensive attentions as the electrode material for various energy storage devices considering its advantages like high theoretical capacitance/capacity, high conductivity, low cost and earth abundant inherence. However, there still exists some disadvantages limiting its further applications, such as the tedious fabrication process, limited metal-ion transport kinetics and undesired structure deformation at harsh electrochemical conditions. Herein, we report a facile strategy, with calcium gluconate firstly reported as the carbon source, to fabricate ultrathin porous carbon nanosheets. <a>The as-prepared Ca-900 electrode delivers excellent K-ion storage performance including high reversible capacity (430.7 mAh g<sup>-1</sup>), superior rate capability (154.8 mAh g<sup>-1</sup> at an ultrahigh current density of 5.0 A g<sup>-1</sup>) and ultra-stable long-term cycling stability (a high capacity retention ratio of ~81.2% after 4000 cycles at 1.0 A g<sup>-1</sup>). </a>Similarly, when being applied in Zn-ion capacitors, the Ca-900 electrode also exhibits an ultra-stable cycling performance with ~90.9% capacity retention after 4000 cycles at 1.0 A g<sup>-1</sup>, illuminating the applicable potentials. Moreover, the origin of the fast and smooth metal-ion storage is also revealed by carefully designed consecutive CV measurements. Overall, considering the facile preparation strategy, unique structure, application flexibility and in-depth mechanism investigations, this work will deepen the fundamental understandings and boost the commercialization of high-efficient energy storage devices like potassium-ion/sodium-ion batteries, zinc-ion batteries/capacitors and aluminum-ion batteries.</p><br><p></p>

Radar Absorbing Properties of Light Radar Absorbing Materials Based on Hollow-porous Carbon Fibers

2009 ◽  
Vol 24 (2) ◽  
pp. 320-324 ◽  
Author(s):  
Wei XIE ◽  
Hai-Feng CHENG ◽  
Zeng-Yong CHU ◽  
Zhao-Hui CHEN ◽  
Yong-Jiang ZHOU
Keyword(s):  
Carbon Fibers ◽  
Porous Carbon ◽  
Absorbing Materials
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