Atomistic investigation of porous amorphous materials for CH4/H2 separation

Name: Atomistic investigation of porous amorphous materials for CH4/H2 separation
Author: Erucar, Ilknur, Ozturk, Hande, Baloochiyan, Abolfazl

İsim	Atomistic investigation of porous amorphous materials for CH4/H2 separation
Yazar	Erucar, Ilknur, Ozturk, Hande, Baloochiyan, Abolfazl
Basım Tarihi:	2025-01-05
Basım Yeri	- Elsevier
Konu	Molecular simulation, Hydrogen, Methane, Adsorbent, Amorphous porous materials
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	0009-2509
Kayıt Numarası	5745c7e7-a0cd-4566-bb08-80e66d2e5cd5
Lokasyon	Mechanical Engineering, Natural and Mathematical Sciences
Tarih	2025-01-05
Notlar	TÜBİTAK
Örnek Metin	Revealing the gas separation capabilities of amorphous porous materials remains a critical challenge in the materials community for their development as novel adsorbents. This work aims to unlock the potential of amorphous materials for adsorption-based CH4/H-2 separation at pressure swing adsorption (PSA) condition using grand canonical Monte Carlo (GCMC) simulations. Several adsorbent performance evaluation metrics, including adsorption selectivity, working capacity, adsorbent performance score (APS) and regenerability (R%) were computed at 298 K for polymers of intrinsic microporosity (PIMs), amorphous carbons, kerogens, and amorphous zeolitic imidazole frameworks (ZIFs). The CH4/H-2 selectivities and CH4 working capacities of the amorphous materials were estimated to be 9-62 and 0.1-5 mol/kg under PSA condition. Kerogens exhibited the highest APS, and most of the structures provided high R%>80 %. However, none of the materials could reach the maximum APS (802 mol/kg) of crystalline MOFs. Diffraction pattern analysis of crystalline and amorphous ZIF-4 was also performed, and the structural changes were monitored to independently confirm the amorphization. Although crystalline ZIFs exhibited higher adsorption selectivities for CH4/H-2 separation than amorphous ZIFs, their R% were significantly lower. Gas mixture adsorption isotherms of promising amorphous materials were also computed to reveal gas adsorption mechanism. The developed computational approach will be useful in predicting the performance of amorphous materials for CH4/H-2 separation under industrial conditions and monitoring amorphization by diffraction analysis during mass production.
DOI	10.1016/j.ces.2024.120741
Cilt	301

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Atomistic investigation of porous amorphous materials for CH4/H2 separation

Yazar Erucar, Ilknur, Ozturk, Hande, Baloochiyan, Abolfazl

Basım Tarihi 2025-01-05

Basım Yeri - Elsevier

Konu Molecular simulation, Hydrogen, Methane, Adsorbent, Amorphous porous materials

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 0009-2509

Kayıt Numarası 5745c7e7-a0cd-4566-bb08-80e66d2e5cd5

Lokasyon Mechanical Engineering, Natural and Mathematical Sciences

Tarih 2025-01-05

Notlar TÜBİTAK

Örnek Metin Revealing the gas separation capabilities of amorphous porous materials remains a critical challenge in the materials community for their development as novel adsorbents. This work aims to unlock the potential of amorphous materials for adsorption-based CH4/H-2 separation at pressure swing adsorption (PSA) condition using grand canonical Monte Carlo (GCMC) simulations. Several adsorbent performance evaluation metrics, including adsorption selectivity, working capacity, adsorbent performance score (APS) and regenerability (R%) were computed at 298 K for polymers of intrinsic microporosity (PIMs), amorphous carbons, kerogens, and amorphous zeolitic imidazole frameworks (ZIFs). The CH4/H-2 selectivities and CH4 working capacities of the amorphous materials were estimated to be 9-62 and 0.1-5 mol/kg under PSA condition. Kerogens exhibited the highest APS, and most of the structures provided high R%>80 %. However, none of the materials could reach the maximum APS (802 mol/kg) of crystalline MOFs. Diffraction pattern analysis of crystalline and amorphous ZIF-4 was also performed, and the structural changes were monitored to independently confirm the amorphization. Although crystalline ZIFs exhibited higher adsorption selectivities for CH4/H-2 separation than amorphous ZIFs, their R% were significantly lower. Gas mixture adsorption isotherms of promising amorphous materials were also computed to reveal gas adsorption mechanism. The developed computational approach will be useful in predicting the performance of amorphous materials for CH4/H-2 separation under industrial conditions and monitoring amorphization by diffraction analysis during mass production.

DOI 10.1016/j.ces.2024.120741

Cilt 301