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journal article·2017-12-01Open access

Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study

Hyuk Jae Kwon, Yongju Kwon, Taeyoon Kim, Youngsuk Jung, Seunggeol Lee, Min Cho, Soonchul Kwon

AIP Advances· Volume 7· Issue 12
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Source abstract

Abstract

Adsorption using carbon-based materials has been established to be a feasible method for separating carbon dioxide and hydrogen to mitigate the emission of carbon dioxide into the atmosphere and for the collection of fuel for energy sources, simultaneously. We carried out density functional theory calculation with dispersion correction to investigate the physisorption characteristics of carbon allotropes such as graphene and graphyne for the competitive adsorption of CO2 and H2. It is worth noting that the graphyne represented preferable adsorption energies, short bond lengths and energy charges for both gases, compared with the characteristics observed with graphene. We found that in graphyne, both the affinitive adsorption of CO2, and the competitive adsorption of CO2 and H2, took place at the hollow site between acetylene links, which do not exist in graphene. We demonstrate that in the presence of H2, the CO2 adsorption selectivity of graphyne is higher than that of graphene, because of the improved electronic properties resulting from the acetylene links.
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Research context

Nanomaterials

OpenAlex topics: Graphene research and applications · Supercapacitor Materials and Fabrication · Carbon Dioxide Capture Technologies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Energy Lab, Material Research Center, Samsung Advanced Institute of Technology (SAIT), Samsung Electronics Co., Ltd 1 , 130 Samsung-ro, Yeongtong-gu, Suwon-si 16678, Republic of Korea

Department of Civil and Environmental Engineering, Pusan National University 2 , 2, Busandaehak-ro 63beon-gil, Geumjeong-gu, Busan 46241, Republic of Korea

Film Material Lab, Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd. 3 , 130 Samsung-ro, Yeongtong-gu, Suwon-si 16678, Republic of Korea

Department of Organic Material Science and Engineering, Pusan, National University 4 , Busan 46241, Republic of Korea

Division of Biotechnology, Advanced Institute of Environment and Bioscience, College of Environmental and Bioresource Sciences, Chonbuk National University 5 , Iksan 54596, Republic of Korea

Funding

National Research Foundation of Korea

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