본문 바로가기
HOME> 논문 > 논문 검색상세

논문 상세정보

Carbon letters v.28, 2018년, pp.55 - 59   SCIE
본 등재정보는 저널의 등재정보를 참고하여 보여주는 베타서비스로 정확한 논문의 등재여부는 등재기관에 확인하시기 바랍니다.

Rh-doped carbon nanotubes as a superior media for the adsorption of O2 and O3 molecules: a density functional theory study

Cui, Hao   (State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University  ); Zhang, Xiaoxing   (State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University  ); Yao, Qiang   (Chongqing Electric Power Science Academy of State Grid  ); Miao, Yulong   (Chongqing Electric Power Science Academy of State Grid  ); Tang, Ju   (School of Electrical Engineering, Wuhan University  );
  • 초록

    Transition-metal-embedded carbon nanotubes (CNTs) have been accepted as a novel type of sensing material due to the combined advantage of the transition metal, which possesses good catalytic behavior for gas interaction, and CNTs, with large effective surface areas that present good adsorption ability towards gas molecules. In this work, we simulate the adsorption of $O_2$ and $O_3$ onto Rh-doped CNT in an effort to understand the adsorbing behavior of such a surface. Results indicate that the proposed material presents good adsorbing ability and capacities for these two gases, especially $O_3$ molecules, as a result of the relatively large conductivity changes. The frontier molecular orbital theory reveals that the conductivity of Rh-CNT would undergo a decrease after the adsorption of two such oxidizing gases due to the lower electron activity and density of this media. Our calculations are meaningful as they can supply experimentalists with potential sensing material prospects with which to exploit chemical sensors.


  • 주제어

    Rh-doped carbon nanotubes .   adsorption .   density functional theory method.  

  • 참고문헌 (22)

    1. Zhang X, Cui H, Gui Y, Tang J. Mechanism and application of carbon nanotube sensors in SF6 decomposed production detection: a review. Nanoscale Res Lett, 12, 177 (2017). https://doi.org/10.1186/s11671-017-1945-8. 
    2. Yoosefian M, Zahedi M, Mola A, Naserian S. A DFT comparative study of single and double $SO_2$ adsorption on Pt-doped and Au-doped single-walled carbon nanotube. Appl Surf Sci, 349, 864 (2015). https://doi.org/10.1016/j.apsusc.2015.05.088. 
    3. Zhang X, Cui H, Zhang J, Tang J. Adsorption characteristic of Pd-4 cluster carbon nanotube towards transformer oil dissolved components: a simulation. Appl Surf Sci, 419, 802 (2017). https://doi.org/10.1016/j.apsusc.2017.05.004. 
    4. Zhang X, Dai Z, Wei L, Liang N, Wu X. Theoretical calculation of the gas-sensing properties of Pt-decorated carbon nanotubes. Sensors, 13, 15159 (2013). https://doi.org/10.3390/s131115159. 
    5. Jiang HR, Lu Z, Wu MC, Ciucci F, Zhao TS. Borophene: a promising anode material offering high specific capacity and high rate capability for lithium-ion batteries. Nano Energy, 23, 97 (2016). https://doi.org/10.1016/j.nanoen.2016.03.013. 
    6. Rangel E, Sansores E. Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters. Int J Hydrogen Energy, 39, 6558 (2014). https://doi.org/10.1016/j.ijhydene.2014.02.062. 
    7. Ferrari AC, Bonaccorso F, Fal'Ko V, Novoselov KS, Roche S, Boggild P, Borini S, Koppens FH, Palermo V, Pugno N, et al. Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems. Nanoscale, 7, 4598 (2015). https://doi.org/10.1039/c4nr01600a. 
    8. Zhao JX, Ding YH. Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes. Mater Chem Phys, 110, 411 (2008). https://doi.org/10.1016/j.matchemphys.2008.02.036. 
    9. Zhang X, Cui H, Dong X, Chen D, Tang J. Adsorption performance of Rh decorated SWCNT upon SF 6 decomposed components based on DFT method. Appl Surf Sci, 420, 825 (2017). https://doi.org/10.1016/j.apsusc.2017.05.127. 
    10. Zhao Q, Buongiorno M, Lu W, Bernholc J. Carbon nanotube-metal cluster composites: a new road to chemical sensors? Nano Lett, 5, 847 (2005). https://doi.org/10.1021/nl050167w. 
    11. Wang R, Zhang D, Zhang Y, Liu C. Boron-doped carbon nanotubes serving as a novel chemical sensor for formaldehyde. J Phys Chem B, 110, 18267 (2006). https://doi.org/10.1021/jp061766+. 
    12. Boys SF, Bernardi F. The calculation of small molecular interactions by the differences of separate total energies: some procedures with reduced errors. Mol Phys, 19, 553 (2002). https://doi.org/10.1080/00268977000101561. 
    13. Azam MA, Alias FM, Tack LW, Seman RNAR, Taib MFM. Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: a first principles study. J Mol Graphics Modell, 75, 85 (2017). https://doi.org/10.1016/j.jmgm.2017.05.003. 
    14. Rad AS, Zareyee D. Adsorption properties of $SO_2$ and $O_3$ molecules on Pt-decorated graphene: a theoretical study. Vacuum, 130, 113 (2016). https://doi.org/10.1016/j.vacuum.2016.05.009. 
    15. Berahman M, Sheikhi MH, Zarifkar A, Gebauer R, Taheri M, Asad M. $H_2S$ gas sensor based on thin film graphene nanoribbons decorated with copper: a first principles study, in Proceedings of the Ultrafine Grained and Nano-Structured Materials, Tehran, Iran, (2013). 
    16. Cuong NT, Chi DH, Kim YT, Mitani T. Structural and electronic properties of Ptn (n=3, 7, 13) clusters on metallic single wall carbon nanotube. Phys Status Solidi, 243, 3472 (2006). https://doi.org/10.1002/pssb.200669166. 
    17. Ganji MD, Sharifi N, Ardjmand M, Ahangari MG. Pt-decorated graphene as superior media for $H_2S$ adsorption: a first-principles study. Appl Surf Sci, 261, 697 (2012). https://doi.org/10.1016/j.apsusc.2012.08.083. 
    18. Garadkar KM, Shirke BS, Hankare PP, Patil DR. Low cost nanostructured anatase $TiO_2$ as a $H_2S$ gas sensor synthesized by microwave assisted technique. Sens Lett, 9, 526 (2011). https://doi.org/10.1166/sl.2011.1507. 
    19. Li Y, Hodak M, Lu W, Bernholc J. Mechanisms of $NH_3$ and $NO_2$ detection in carbon-nanotube-based sensors: an ab initio investigation. Carbon, 101, 177 (2016). https://doi.org/10.1016/j.carbon.2016.01.092. 
    20. Kim HS, Lee H, Han KS, Kim JH, Song MS, Park MS, Lee JY, Kang JK. Hydrogen storage in Ni nanoparticle-dispersed multiwalled carbon nanotubes. J Phys Chem B, 109, 8983 (2005). https://doi.org/10.1021/jp044727b. 
    21. Yoosefian M, Etminan N, Moghani MZ, Mirzaei S, Abbasi S. The role of boron nitride nanotube as a new chemical sensor and potential reservoir for hydrogen halides environmental pollutants. Superlattices Microstruct, 98, 325 (2016). https://doi.org/10.1016/j.spmi.2016.08.049. 
    22. Rad AS, Abedini E. Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: a first principles study. Appl Surf Sci, 360, 1041 (2016). https://doi.org/10.1016/j.apsusc.2015.11.126. 

 활용도 분석

  • 상세보기

    amChart 영역
  • 원문보기

    amChart 영역

원문보기

무료다운로드
유료다운로드

유료 다운로드의 경우 해당 사이트의 정책에 따라 신규 회원가입, 로그인, 유료 구매 등이 필요할 수 있습니다. 해당 사이트에서 발생하는 귀하의 모든 정보활동은 NDSL의 서비스 정책과 무관합니다.

원문복사신청을 하시면, 일부 해외 인쇄학술지의 경우 외국학술지지원센터(FRIC)에서
무료 원문복사 서비스를 제공합니다.

NDSL에서는 해당 원문을 복사서비스하고 있습니다. 위의 원문복사신청 또는 장바구니 담기를 통하여 원문복사서비스 이용이 가능합니다.

이 논문과 함께 출판된 논문 + 더보기