A metallic peanut-shaped carbon nanotube and its potential for CO2 capture

Zhao, Tianshan; Wang, Qian; Kawazoe, Yoshiyuki; Jena, Puru

doi:10.1016/j.carbon.2018.02.061

Title: A metallic peanut-shaped carbon nanotube and its potential for CO₂ capture

Journal Article · Thu Feb 15 00:00:00 EST 2018 · Carbon

DOI:https://doi.org/10.1016/j.carbon.2018.02.061· OSTI ID:1538058

Zhao, Tianshan ^[1]; Wang, Qian ^[1]; Kawazoe, Yoshiyuki ^[2]; Jena, Puru ^[3]

Peking University, Beijing (China)
Tohoku University, Sendai (Japan); Sri Ramaswamy University, Kattankulathur (India)
Virginia Commonwealth University, Richmond, VA (United States)

One of the greatest challenges in greenhouse gas reduction is to develop low-cost materials capable of efficient CO₂ capture. Carbon, due to its flexible bonding characteristics, numerous allotropic forms, and lightweight, is an attractive material for such investigation. Inspired by the experimental synthesis of C₅₀Cl₁₀ in milligram quantities and recent works on peanut-shaped carbon nanotubes (PSNT), using state-of-the-art first-principles theory and molecular dynamics simulation, here we have discovered a new form of C₅₀ fullerene-based PSNT, α-PSNT. which is not only dynamically and thermally stable, but also energetically more stable than previously identified PSNTs composed of C₅₀ cages, and can withstand temperatures to 1000 K. Due to its unique atomic configuration, α-PSNT exhibits interesting physical properties including a high heat capacity, ultra-soft mechanical property with Young's modulus being a quarter of single-walled carbon nanotube (SWNT), and chirality independent metallicity. A systematical study of the adsorption properties reveals that both pristine and N-doped α-PSNTs have better CO₂ adsorption properties than SWNTs. The underline mechanism is that the intrinsic metallicity improves its ability to capture CO₂ as well as other gases because of the high density of electronic states at the Fermi level.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Key Research and Development Program of China; National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-96ER45579; 2016YFE0127300, 2017YFA0205003; NSFC-11174014; NSFC-21773004

OSTI ID:: 1538058

Alternate ID(s):: OSTI ID: 1548679

Journal Information:: Carbon, Vol. 132, Issue C; ISSN 0008-6223

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: A metallic peanut-shaped carbon nanotube and its potential for CO₂ capture