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All Journal International Journal of Renewable Energy Development Bulletin of Chemical Reaction Engineering & Catalysis
Hatmanto, Adhi Dwi
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Chemical Engineering, Chemistry & Bioengineering Chemistry Control & Systems Engineering Earth & Planetary Sciences Electrical & Electronics Engineering Energy Engineering

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Investigating the Structure of Defects in Heterometallic Zeolitic Imidazolate Frameworks ZIF-8(Zn/Cd) and Its Interaction with CO2 Using First-Principle Calculations Pambudi, Fajar Inggit; Sutarno, Sutarno; Hatmanto, Adhi Dwi; Patmawati, Mita; Utari, Tika Dwi
Bulletin of Chemical Reaction Engineering & Catalysis 2024: BCREC Volume 19 Issue 2 Year 2024 (August 2024)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20136

Abstract

Inducing defect in metal-organic frameworks (MOFs) is one of the strategies to modify the structure and properties of this functional material. Defect may occur in a pristine MOF due to missing organic linkers, metal centres and/or other structural behaviours. In this study, the structure of defects in multicomponent MOFs especially heterometallic MOFs of zeolitic imidazolate framework (ZIF-8(Zn/Cd)) was examined to unveil the possible preference defect formation due to missing 2-methylimidazolate (MeIm) and metal centres of Cd2+ and Zn2+. Assuming defect formation due to the reaction between ZIF-8(Zn/Cd) and water, MeIm linker removal is energetically lower than removing metal centres of either Cd2+ or Zn2+. But, the MeIm linker is easier to be removed when it is connected to Cd2+ (Cd-MeIm-Cd) than when it is connected to Zn2+ (Zn-MeIm-Zn). Defect in ZIF-8(Zn/Cd) affects the band gap energy to give slightly lower value than it in pristine ZIF-8(Zn/Cd). Non-covalent interaction (NCI) and interaction region indicator (IRI) analyses were also performed to indicate possible intermolecular forces such as van der Waals and attractive forces present in non-defective and defective ZIF-8(Zn/Cd). The presence of defects in mixed-metal ZIF-8(Zn/Cd) was also tested for its potential use on CO2 adsorption. The interaction energy of CO2 inside defective ZIF-8(Zn/Cd) indicates an exothermic behaviour where CO2 molecule has a preference to be adsorbed inside the framework. This is especially when the capping agents at the defective ZIF-8(Zn/Cd) sites are removed to give open metal sites. This study provides insight how defects in multicomponent MOFs might presence affecting the structural and properties changes. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). 
Toward eco-friendly dye-sensitized solar cells: Developing chitosan-based electrolytes with conducting polymers and ionic liquids Hatmanto, Adhi Dwi; Puspitaningrum, Indah; Christina Tefa, Yoan Nikita; Santosa, Sri Juari; Kartini, Indriana
International Journal of Renewable Energy Development Vol 14, No 4 (2025): July 2025
Publisher : Center of Biomass & Renewable Energy (CBIORE)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.61435/ijred.2025.61085

Abstract

Optimization of chitosan-based gel electrolytes modified with conducting polymers and ionic liquids for dye-sensitized solar cells (DSSC) has been done to improve its electrochemical activity. The effects of iodide salts, 1-propyl-3-methylimidazolium iodide (PMII), and polyaniline incorporation on the electrochemical properties of chitosan-based electrolyte, as well as its performance as a quasi-solid electrolyte in DSSC, were systematically investigated. A study on the effect of different iodide salts on the electrochemical properties of the electrolyte was conducted by employing various iodide salts (lithium iodide, sodium iodide, potassium iodide, or cesium iodide). Electrolytes with various amounts of PMII and polyaniline were also prepared. X-ray diffraction (XRD) and Fourier transform-infrared (FTIR) analysis were conducted to study the effect of iodide salts, PMII, and polyaniline on the change in intermolecular interaction of the chitosan matrix. The ionic conductivity and the redox activity of the chitosan-based electrolyte were respectively evaluated using conductometry and cyclic voltammetry analysis. It is found that the larger cation size of the iodide salts and a higher amount of PMII resulted in both higher intensity of the redox peak current and conductivity of the electrolyte. Those two characteristics increase with the presence of polyaniline, but the low transparency of this polyaniline-based electrolyte lowers the solar cell’s efficiency. The highest performance DSSC utilizing a chitosan/KI-PMII based electrolyte resulted in a Voc of 0.402 V, Jsc of 0.335 mA/cm², fill factor (FF) of 0.432, and an overall power conversion efficiency (PCE) of 0.058%. This efficiency is approximately one-third that of the conventional liquid electrolyte-based DSSC. The optimized chitosan-based electrolyte offers promising performance in replacing the low-stability liquid electrolyte-based DSSC.
Co-Authors Christina Tefa, Yoan Nikita Indriana Kartini Pambudi, Fajar Inggit Patmawati, Mita Puspitaningrum, Indah Sri Juari Santosa Sutarno Sutarno Utari, Tika Dwi