Please use this identifier to cite or link to this item: https://libjncir.jncasr.ac.in/xmlui/handle/10572/2336
Title: Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study
Authors: Dutta, Debosruti
Wood, Brandon C.
Bhide, Shreyas Y.
Ayappa, K. Ganapathy
Narasimhan, Shobhana
Keywords: Physical Chemistry
Nanoscience & Nanotechnology
Materials Science
Methane Storage
Surface Heterogeneity
Molecular Simulation
Atomic-Resolution
Hydrogen Storage
Carbon Nanotubes
Activated Carbon
Graphene
Co2
Temperature
Issue Date: 2014
Publisher: American Chemical Society
Citation: Dutta, D; Wood, BC; Bhide, SY; Ayappa, KG; Narasimhan, S, Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study. Journal of Physical Chemistry C 2014, 118 (15) 7741-7750, http://dx.doi.org/10.1021/jp411338a
Journal of Physical Chemistry C
118
15
Abstract: Using van-der-Waals-corrected density functional theory calculations, we explore the possibility of engineering the local structure and morphology of high-surface-area graphene-derived materials to improve the uptake of methane and carbon dioxide for gas storage and sensing. We test the sensitivity of the gas adsorption energy to the introduction of native point defects, curvature, and the application of strain. The binding energy at topological point defect sites is inversely correlated with the number of missing carbon atoms, causing Stone-Wales defects to show the largest enhancement with respect to pristine graphene (similar to 20%). Improvements of similar magnitude are observed at concavely curved surfaces in buckled graphene sheets under compressive strain, whereas tensile strain tends to weaken gas binding. Trends for CO2 and CH4 are, similar, although CO2 binding is generally stronger by similar to 4 to 5 kJ mol(-1). However, the differential between the adsorption of CO2 and CH4 is much higher on folded graphene sheets and at concave curvatures; this could possibly be leveraged for CH4/CO2 flow separation and gasselective sensors.
Description: Restricted Access
URI: https://libjncir.jncasr.ac.in/xmlui/10572/2336
ISSN: 1932-7447
Appears in Collections:Research Articles (Shobhana Narasimhan)

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