Carbon Capture: Theoretical Guidelines for Activated Carbon-Based CO2 Adsorption Material Evaluation

Glenna, Drew M.; Jana, Asmita; Xu, Qiang; Wang, Yixiao; Meng, Yuqing; Yang, Yingchao; Neupane, Manish; Wang, Lucun; Zhao, Haiyan; Qian, Jin; Snyder, Seth W.

doi:10.1021/acs.jpclett.3c02711

Carbon Capture: Theoretical Guidelines for Activated Carbon-Based CO₂ Adsorption Material Evaluation

Journal Article · Tue Nov 21 00:00:00 EST 2023 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.3c02711· OSTI ID:2217384

^[1]; Jana, Asmita ^[2]; ^[2]; ^[3]; Meng, Yuqing ^[4]; ^[5]; Neupane, Manish ^[5]; Wang, Lucun ^[4]; Zhao, Haiyan ^[1]; ^[2]; Snyder, Seth W. ^[4]

University of Idaho, Idaho Falls, ID (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Idaho National Laboratory (INL), Idaho Falls, ID (United States); ShanghaiTech University (China)
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
University of Maine, Orono, ME (United States)

Activated carbon (AC)-based materials have shown promising performance in carbon capture, offering low cost and sustainable sourcing from abundant natural resources. Despite ACs growing as a new class of materials, theoretical guidelines for evaluating their viability in carbon capture are a crucial research gap. We address this gap by developing a hierarchical guideline, based on fundamental gas–solid interaction strength, that underpins the success and scalability of AC-based materials. The most critical performance indicator is the CO₂ adsorption energy, where an optimal range (–0.41 eV) ensures efficiency between adsorption and desorption. Additionally, we consider thermal stability and defect sensitivity to ensure consistent performance under varying conditions. Further, selectivity and capacity play significant roles due to external variables such as partial pressure of CO₂ and other ambient air gases (N₂, H₂O, O₂), bridging the gap between theory and reality. We provide actionable examples by narrowing our options to methylamine- and pyridine-grafted graphene.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC07-05ID14517

OSTI ID:: 2217384

Alternate ID(s):: OSTI ID: 2228255

Journal Information:: Journal of Physical Chemistry Letters, Vol. 14, Issue 47; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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