KaydedilenlerDerginizi ekleyin

Dergiler / Turkish Computational and Theoretical Chemistry / 2022 / Cilt: 6 - Sayı: 2

Metal-Porphyrin Complexes: A DFT Study of Hydrogen Adsorption and Storage

Ahmet KÖSE
Numan YÜKSEL
Mehmet Ferdi FELLAH
Sayfa
38–48
Yayın Tarihi
2022-12-15
DOI
—
🏛️Bu makalenin bibliyografik verileri ve tam metin bağlantısı DergiPark üzerinden sağlanmıştır.
DergiPark Kaydı ↗
✨

Yapay Zeka Hızlı Bakış & Çıkarımlar

AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Based on the electronic properties the metallo-porphyrin complexes could not be used as electronic sensors against the hydrogen molecule.

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:It has been performed hydrogen adsorption on four metallo-porphyrin complexes by Density Functional Theory (DFT) calculations at room temperature.
📊
Temel Bulgular & Veri:The WB97XD hybrid formalism method was used for hydrogen adsorption on metallo-porphyrin complexes formed with alkaline metal and alkaline earth metal (Na, K, Mg and Ca) atoms.
💡
Sonuç & Katkı:Based on the electronic properties the metallo-porphyrin complexes could not be used as electronic sensors against the hydrogen molecule.
🔬Tür:Araştırma Makalesi
📍Kapsam:2025 Verileri
⚙️Değişkenler:Hydrogen · Adsorption · Porphyrin

Abstract

It has been performed hydrogen adsorption on four metallo-porphyrin complexes by Density Functional Theory (DFT) calculations at room temperature. The WB97XD hybrid formalism method was used for hydrogen adsorption on metallo-porphyrin complexes formed with alkaline metal and alkaline earth metal (Na, K, Mg and Ca) atoms. It was determined that the adsorption energies for all complexes were negative, so that each of them could be a potential adsorbent for hydrogen storage. The adsorption enthalpy (ΔH) was calculated as -21.9 kJ/mol for the Na-Porphyrin (Na-P) complex structure. Moreover, the gravimetric hydrogen storage capacity for the Na-P complex was calculated to be ≈5.5 wt%. Thus, the DOE's target for 2025 has been achieved. In addition, van der Waals weak interactions were found to be effective in hydrogen adsorption and storage studies. Based on the electronic properties the metallo-porphyrin complexes could not be used as electronic sensors against the hydrogen molecule.

🔖

Bu Makaleye Atıf Yap

KÖSE, A., YÜKSEL, N., FELLAH, M. F. (2022). Metal-Porphyrin Complexes: A DFT Study of Hydrogen Adsorption and Storage. Turkish Computational and Theoretical Chemistry, Cilt: 6 - Sayı: 2, 38–48. https://ajindex.com/articles/870902

📄 Tam Metin PDF Okuyucu

📄

PDF görüntüleyici hazırlanıyor...

Kaynakça (12)

  1. E. Baydir, Ö. Aras, Methanol steam reforming in a microchannel reactor coated with spray pyrolysis method for durable Cu/ZnO nanocatalyst, Journal of Analytical Applied Pyrolysis 158 (2021) 105278
  2. E. Boateng, A., Chen, Recent advances in nanomaterial-based solid-state hydrogen storage, Materials Today Advances 6 (2020) 100022
  3. Y. Pang, W. Li, J. Zhang, Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field, Journal Computational Chemistry 38 (2017) 2100-7
  4. S.P. Shet, S.S. Priya, K. Sudhakar, M. Tahir, A review on current trends in potential use of metal-organic framework for hydrogen storage, International Journal of Hydrogen Energy 46 (2021) 11782-803
  5. J. Xu, X. Liu, Z. Zhou, M. Xu, Photocatalytic CO2 reduction catalyzed by metalloporphyrin: Understanding of cobalt and nickel sites in activity and adsorption, Applied Surface Science 513 (2020) 145801
  6. A. Saeidipoor, S. Arshadi, M.R. Benam, The Titano-Porphyrin doped pillared graphene as a novel “turn-off” fluorescent sensor for CO gas: Theoretical study, Physica E: Low-dimensional Systems and Nanostructures 127 (2021) 114554
  7. P. Maitarad, S. Namuangruk, D. Zhang, L. Shi, H. Li, L. Huang et al., Metal-porphyrin: a potential catalyst for direct decomposition of N(2)O by theoretical reaction mechanism investigation, Environmental Science Technology 48 (2014) 7101-10
  8. J. Yu, S. Zhu, P. Chen, G-T. Zhu, X. Jiang, S. Di, Adsorption behavior and mechanism of Pb(II) on a novel and effective porphyrin-based magnetic nanocomposite, Applied Surface Science 484 (2019) 124-34
  9. A.E. Kuznetsov, Hexabenzocoronene functionalized with porphyrin and P-core-modified porphyrin: A comparative computational study, Computational Theoretical Chemistry 1188 (2020) 112973
  10. X. Du, H. Zhang, Y. Lu, A-H. Wang, P. Shi, Z-S. Li, Fluorination reaction on an inactive sp3 Csingle bondH bond mediated by manganese porphyrin catalysts: A theoretical study, Computational Theoretical Chemistry 1115 (2017) 330-334
  11. P. Liu, F. Liu, Y. Peng, Q. Wang, R. Juan, A DFT study of hydrogen adsorption on Ca decorated hexagonal B36 with van der Waals corrections, Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113576
  12. R. Suresh, S. Vijayakumar, Adsorption of greenhouse gases on the surface of covalent organic framework of porphyrin – An ab initio study, Physica E: Low-dimensional Systems and Nanostructures 126 (202