Rational design of lanthanide-based metal–organic frameworks for CO2 capture using computational modeling

Zeynep Pinar Haslak, Hasan Can Gulbalkan and Seda Keskin

Mater. Adv., 2025, 6, 2911
DOI: 10.1039/D5MA00017C

An ecosystem of carbon dioxide removal reviews – part 1: direct air CO2 capture and storage

Mijndert van der Spek, André Bardow, Chad M. Baum, Vittoria Bolongaro, Vincent Dufour-Décieux, Carla Esch, Livia Fritz, Susana Garcia, Christiane Hamann, Dianne Hondeborg, Ali Kiani, Sarah Lueck, Shrey Kalpeshkumar Patel, Shing Bo Peh, Maxwell Pisciotta, Peter Psarras, Tim Repke, Paola Alejandra Sáenz-Cavazos, Ingrid Schulte, David Shu, Qingdian Shu, Benjamin Sovacool, Jessica Strefler, Sara Vallejo Castaño, Jin-Yu Wang, Matthias Wessling, Jennifer Wilcox, John Young and Jan C. Minx

Energy Environ. Sci., 2025, 18, 9713
DOI: 10.1039/D5EE01732G

Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT

Fabian Mayer, Benedikt Buhk, Johannes Schilling, Philipp Rehner, Joachim Gross and André Bardow

Mol. Syst. Des. Eng., 2025, 10, 219
DOI: 10.1039/D4ME00127C

How well do conventional atomistic simulations predict adsorption binding sites in metal–organic frameworks compared to experiment?

Jake Burner, Olivier Marchand, Sari Warshawsky, Marco Gibaldi and Tom K. Woo

Mater. Adv., 2026
DOI: 10.1039/D6MA00185H

Multiscale, techno-economic evaluation of isoreticular series of CALF-20 for biogas upgrading using a pressure/vacuum swing adsorption (PVSA) process

Changdon Shin, Sunghyun Yoon and Yongchul G. Chung

Mol. Syst. Des. Eng., 2026, 11, 181
DOI: 10.1039/D5ME00131E

Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes

Zihao Wang and Teng Zhou

Mol. Syst. Des. Eng., 2025, 10, 1005
DOI: 10.1039/D5ME00075K

A Scalable Robust Microporous Al‐MOF for Post‐Combustion Carbon Capture

Bingbing Chen, Dong Fan, Rosana V. Pinto, Iurii Dovgaliuk, Shyamapada Nandi, Debanjan Chakraborty, Nuria García‐Moncada, Alexandre Vimont, Charles J. McMonagle, Marta Bordonhos, Abeer Al Mohtar, Ieuan Cornu, Pierre Florian, Nicolas Heymans, Marco Daturi, Guy De Weireld, Moisés Pinto, Farid Nouar, Guillaume Maurin, Georges Mouchaham and Christian Serre

Advanced Science, 2024, 11
DOI: 10.1002/advs.202401070

Advances in sustainable solid adsorbent materials for CO 2 capture: mechanisms, performance, and techno‑economic perspectives

Mohammad Forrukh Hossain Khan, Istiak Ahmed, Shaik Muntasir Shovon, Faysal Ahamed Akash, Tauhid Islam Leon, Md. Abdur Rahman and Rajesh Chanda

International Journal of Green Energy, 2026, 1
DOI: 10.1080/15435075.2026.2637734

Exploring the structural feature of water, alcohols, and their binary mixtures with concrete atomic charge assignments in Dreiding forcefield

Chen Zhuang, Haoli Ji, Antian Xu and Muyuan Chai

Journal of Molecular Graphics and Modelling, 2024, 133, 108863
DOI: 10.1016/j.jmgm.2024.108863

Identification of Metal–Organic Frameworks for near Practical Energy Limit CO2 Capture from Wet Flue Gases: An Integrated Atomistic and Process Simulation Screening of Experimental MOFs

Ohmin Kwon, Marco Gibaldi, Kasturi Nagesh Pai, Arvind Rajendran and Tom K. Woo

ACS Cent. Sci., 2025, 11, 1438
DOI: 10.1021/acscentsci.5c00777

Integrating Macrostate Probability Distributions with Swing Adsorption Modeling for Binary/Ternary Gas Separation

Sunghyun Yoon, Jui Tu, Li-Chiang Lin and Yongchul G. Chung

Ind. Eng. Chem. Res., 2025, 64, 25017
DOI: 10.1021/acs.iecr.5c03794

Advanced materials for CO2 capture and storage: A comprehensive review of current progress and future prospects

Jun Wang, Linjin Li, Guangfei Qu, Minhua Cheng, Yuanchuan Ren, Ping Lu, Ting Zhang, Yaoze Wang and Fenghui Wu

Journal of Environmental Chemical Engineering, 2025, 13, 115881
DOI: 10.1016/j.jece.2025.115881

Micro/Nano-Reconfigurable Robots for Intelligent Carbon Management in Confined-Space Life-Support Systems

Wei Lu, Rimei Chen, Lianlong Zhan, Qin Xiang, Renting Huang, Lei Wang, Shuangfei Wang and Hui He

Nano-Micro Lett., 2026, 18
DOI: 10.1007/s40820-025-01932-9

Multi-scale computational screening of all-silica zeolites for adsorptive separation of ternary (H2S/CO2/CH4) mixtures

Sunghyun Yoon, Muhammad Hassan and Yongchul G. Chung

Chemical Engineering Journal, 2024, 496, 154116
DOI: 10.1016/j.cej.2024.154116

Inverse design of metal-organic frameworks using deep dreaming approaches

Conor Cleeton and Lev Sarkisov

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-59952-3

Comparing Classical and Machine Learning Force Fields for Modeling Deformation of Metal–Organic Frameworks Relevant for Direct Air Capture

Logan M. Brabson, Andrew J. Medford and David S. Sholl

J. Phys. Chem. C, 2025, 129, 16811
DOI: 10.1021/acs.jpcc.5c04020

Experimental and computational study on a dual structural cage-based Ni-MOF for efficient C2H2/CO2 separation

Di-Ming Chen, Han-Dong Qiao, Pei-Feng Wang, Zi-Jun Zhao and Shao-Ming Fang

Journal of Molecular Structure, 2025, 1335, 142042
DOI: 10.1016/j.molstruc.2025.142042

An integrated AI system for multi-objective screening of MOF materials

Xuefeng Bai, Hao-Tian Wang, Lin-Hua Xie, Xin Zhang, Na Xing, Jian-Yu Zhang, Da-Yu Chen, Zheng-He Xie, Li-Feng Ding and Jian-Rong Li

Separation and Purification Technology, 2025, 376, 133939
DOI: 10.1016/j.seppur.2025.133939

Multiscale Modeling of Physical Properties of Nanoporous Frameworks: Predicting Mechanical, Thermal, and Adsorption Behavior

Arthur Hardiagon and François-Xavier Coudert

Acc. Chem. Res., 2024, 57, 1620
DOI: 10.1021/acs.accounts.4c00161

How Can (or Why Should) Process Engineering Aid the Screening and Discovery of Solid Sorbents for CO2 Capture?

Arvind Rajendran, Sai Gokul Subraveti, Kasturi Nagesh Pai, Vinay Prasad and Zukui Li

Acc. Chem. Res., 2023, 56, 2354
DOI: 10.1021/acs.accounts.3c00335

Predicting flue gas component adsorption in CALF-20: A molecular dynamics study anchored by experimental CO2 capture

Mohammad Sadegh Khodadadi and Ahad Ghaemi

Chemical Engineering Journal Advances, 2025, 24, 100931
DOI: 10.1016/j.ceja.2025.100931

Classical density functional theory as a fast and accurate method for adsorption property prediction of porous materials

Vincent Dufour‐Décieux, Philipp Rehner, Johannes Schilling, Elias Moubarak, Joachim Gross and André Bardow

AIChE Journal, 2025, 71
DOI: 10.1002/aic.18779

Critical Role of Zeolite Adsorbents in a Displacement–Adsorption Separation Process of Methane–Nitrogen Gas

Xiaomin Li, Xu Yang, Hua Shang, Jinfang Liu, Xiaoyu Jin, Xiaoqing Wang, Yugao Wang, Jinping Li and Jiangfeng Yang

Ind. Eng. Chem. Res., 2025, 64, 2966
DOI: 10.1021/acs.iecr.4c04571