TY - JOUR
T1 - Carbon Capture
T2 - Theoretical Guidelines for Activated Carbon-Based CO2 Adsorption Material Evaluation
AU - Glenna, Drew M.
AU - Jana, Asmita
AU - Xu, Qiang
AU - Wang, Yixiao
AU - Meng, Yuqing
AU - Yang, Yingchao
AU - Neupane, Manish
AU - Wang, Lucun
AU - Zhao, Haiyan
AU - Qian, Jin
AU - Snyder, Seth W.
N1 - Funding Information:
This work was supported by the U.S. Department of Energy through Contract No. DE-AC07-05ID14517 (Idaho National Laboratory). J.Q and A.J. are supported by the Gas Phase Chemical Physics Program of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division, through Contract No. DE-AC02-05CH11231. This research used resources of University of Idaho HPC and the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 using NERSC award BES-ERCAP0020767.
Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.
PY - 2023/11/21
Y1 - 2023/11/21
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85178495105
U2 - 10.1021/ACS.JPCLETT.3C02711
DO - 10.1021/ACS.JPCLETT.3C02711
M3 - Article
C2 - 37988698
AN - SCOPUS:85178495105
SN - 1948-7185
VL - 14
SP - 10693
EP - 10699
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 47
ER -