A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B

被引:21
作者
Gecim, Gozde [1 ]
Ozekmekci, Mehtap [1 ]
机构
[1] Bursa Tech Univ, Dept Chem Engn, Mimar Sinan Campus, TR-16310 Bursa, Turkey
关键词
DFT; H2S; Adsorption; SWCNT; WALLED CARBON NANOTUBE; SINGLE; CNTS; DFT; REACTIVITY; SILICON; CO;
D O I
10.1016/j.susc.2021.121876
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The molecular adsorption of hydrogen sulfide has been investigated theoretically by using Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4,0) single-walled carbon nanotubes (SWCNTs). The method of B3LYP was utilized with basis sets of 6-31G(d,p) and LANL2DZ. Adsorption energy and adsorption enthalpy, HOMO and LUMO energy values, HOMO-LUMO energy gap, chemical hardness, chemical potential, electronegativity and Gibbs free energy values have been evaluated in this study. All doped SWCNT structures have negative Gibbs free energy and adsorption energy values which make these clusters promising for the removal of H2S by adsorption. However, Ge doped SWCNT cluster has the lowest HOMO-LUMO energy gap and chemical potential, highest electronegativity with minimum adsorption energy values when compared to other clusters. Furthermore, it is softer than other metal doped SWCNT clusters due to the lower chemical hardness value.
引用
收藏
页数:8
相关论文
共 77 条
[1]   Adsorption of SO2 molecules on Fe-doped carbon nanotubes: the first principles study [J].
An, Libao ;
Jia, Xiaotong ;
Liu, Yang .
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2019, 25 (02) :217-224
[2]  
[Anonymous], 1996, EXPLORING CHEM
[3]   A new force field for the adsorption of H2, O2, N2, CO, H2O, and H2S gases on alkali doped carbon nanotubes [J].
Bamdad, Mahdiyeh ;
Farrokhpour, Hossein ;
Ashrafizaadeh, Mahmud ;
Najafi, Bijan .
MOLECULAR PHYSICS, 2016, 114 (22) :3375-3387
[4]   On the adsorption/oxidation of hydrogen sulfide on activated carbons at ambient temperatures [J].
Bandosz, TJ .
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2002, 246 (01) :1-20
[5]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[6]   Efficient production of B-substituted single-wall carbon nanotubes [J].
Borowiak-Palen, E ;
Pichler, T ;
Fuentes, GG ;
Graff, A ;
Kalenczuk, RJ ;
Knupfer, M ;
Fink, J .
CHEMICAL PHYSICS LETTERS, 2003, 378 (5-6) :516-520
[7]   DFT investigation of NH3, PH3, and AsH3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes [J].
Buasaeng, Prayut ;
Rakrai, Wandee ;
Wanno, Banchob ;
Tabtimsai, Chanukorn .
APPLIED SURFACE SCIENCE, 2017, 400 :506-514
[8]   A comparative experimental and density functional study of glucose adsorption and electrooxidation on the Au-graphene and Pt-graphene electrodes [J].
Caglar, Aykut ;
Duzenli, Derya ;
Onal, Isik ;
Tersevin, Ilker ;
Sahin, Ozlem ;
Kivrak, Hilal .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 45 (01) :490-500
[9]   Association of acute pyelonephritis with double-J ureteral stenting: a nationwide population-based case control study [J].
Chen, Szu-Ju ;
Huang, Chi-Ping ;
Chiu, Kun-Yuan ;
Chen, Huey-Yi ;
Chiu, Lu-Ting ;
Chen, Yung-Hsiang ;
Chen, Wen-Chi .
SCANDINAVIAN JOURNAL OF UROLOGY, 2021, 55 (01) :61-66
[10]   Polyethylenimine-functionalized multiwalled carbon nanotube for the adsorption of hydrogen sulfide [J].
Chu, Yineng ;
Tang, Donglin ;
Ke, Zhijun ;
Ma, Jie ;
Li, Ruihai .
JOURNAL OF APPLIED POLYMER SCIENCE, 2017, 134 (16)