First-Principles Studies of Carbon Dioxide Adsorption in Cryptomelane/Hollandite-Type Manganese Dioxide

Authors

Lan Li, Boise State UniversityFollow
Eric Cockayne, National Institute of Standards and Technology
Izaak Williamson, Boise State University
Laura Espinal, National Institute of Standards and Technology
Winnie Wong-Ng, National Institute of Standards and Technology

Document Type

Article

Publication Date

8-6-2013

Abstract

A critical challenge in developing engineered materials for low-energy-cost carbon capture and storage applications is to fundamentally understand adsorption, particularly when the materials exhibit hysteretic sorption behavior. We used first-principles calculations and combined with experiments to explore CO₂ sorption in a nanoporous solid: cryptomelane-type manganese dioxide (OMS-2). Cations present in this material to not only stabilize its porous structure but also tailor CO₂-pore interaction. The concentration, type and charge of cations have significant effects on CO₂ adsorption, diffusion and hysteresis behavior. OMS-2 with lower-charge cation, e.g. K⁺ (Cryptomelane), exhibits less hysteresis than OMS-2 with higher-charge cation, e.g. Ba²⁺ (Hollandite).

Publication Information

Li, Lan; Cockayne, Eric; Williamson, Izaak; Espinal, Laura; and Wong-Ng, Winnie. (2013). "First-Principles Studies of Carbon Dioxide Adsorption in Cryptomelane/Hollandite-Type Manganese Dioxide". Chemical Physics Letters, 580120-125. https://doi.org/10.1016/j.cplett.2013.07.003