Hydrogen adsorption and sensing properties of p-tert-butylcalix[4]arene and its transition metal complexes: A DFT study

被引：9
作者：
Yuksel, Numan [1 ]
Fellah, M. Ferdi [1 ]
机构：
[1] Bursa Tech Univ, Dept Chem Engn, Mimar Sinan Campus, TR-16310 Bursa, Turkiye
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2023年 / 48卷 / 60期
关键词：
Hydrogen adsorption; Calix[4]arene; DFT; Metal complex; Sensor; NANOTUBES; DIFFUSION; STORAGE;
D O I：
10.1016/j.ijhydene.2022.12.012
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 safety storage of hydrogen molecule is an important issue for researchers. Today, hydrogen adsorption and detection is one of these issues. In this study, the interactions of calix[4]arene macrocycle and its metal complexes with hydrogen molecule were investi-gated by Density Functional Theory (DFT) method. WB97XD hybrid method was used in DFT calculations. The most stable complexes of calix[4]arenes with metal atoms were determined. All interactions were determined to be weak van der Waals interactions. It has been revealed that metal atoms in the complexes have positive effect on adsorption and the best adsorbent is the Fe-calix[4]arene complex. It has been determined that pristine calix[4]arene compound can be used as an electronic sensor against hydrogen molecule at room temperature.& COPY; 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：23348 / 23361
页数：14
相关论文
共 53 条
  • [11] Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory study
    Fellah, M. Ferdi
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2019, 44 (49) : 27010 - 27021
  • [12] Frisch M. J., 2009, Gaussian 09, DOI 10.1159/000348293
  • [13] In silico exploration of O-H•••X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model
    Gassoumi, B.
    Ben Mohamed, F. E.
    Castro, M. E.
    Melendez, F. J.
    Karayel, A.
    Nouar, L.
    Madi, F.
    Ghalla, H.
    Ozkinali, S.
    Kovalenko, V., I
    Ben Chaabane, R.
    Ben Ouada, H.
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2021, 334
  • [14] Adsorption of hydrogen on single-walled carbon nanotubes with defects
    Ghosh, Sarbani
    Padmanabhan, Venkat
    [J]. DIAMOND AND RELATED MATERIALS, 2015, 59 : 47 - 53
  • [15] Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide
    Habibi, Parsa
    Vlugt, Thijs J. H.
    Dey, Poulumi
    Moultos, Othonas A.
    [J]. ACS APPLIED MATERIALS & INTERFACES, 2021, 13 (36) : 43233 - 43240
  • [16] Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors
    Hadipour, Nasser L.
    Peyghan, Ali Ahmadi
    Soleymanabadi, Hamed
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (11) : 6398 - 6404
  • [17] Tuning range-separated DFT functionals for modeling the peak absorption of MEH-PPV polymer in various solvents
    Halsey-Moore, Core
    Jena, Puru
    McLeskey, James T., Jr.
    [J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1162
  • [18] Revealing Noncovalent Interactions
    Johnson, Erin R.
    Keinan, Shahar
    Mori-Sanchez, Paula
    Contreras-Garcia, Julia
    Cohen, Aron J.
    Yang, Weitao
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (18) : 6498 - 6506
  • [19] Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
    Jurecka, P
    Sponer, J
    Cerny, J
    Hobza, P
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (17) : 1985 - 1993
  • [20] Effect of basis set superposition error (BSSE) upon ab initio calculations of organic transition states
    Kobko, N
    Dannenberg, JJ
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (10) : 1944 - 1950
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