Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption.

ABSTRACT: Computational screening of adsorbent materials often uses the Henry's law constant (K_H) (at a particular temperature) as a first discriminator metric due to its relative ease of calculation. The isosteric heat of adsorption in the limit of zero pressure (q_st^∞) is often calculated along with the Henry's law constant, and both properties are informative metrics of adsorbent material performance at low-pressure conditions. In this article, we introduce a method for extrapolating K_H as a function of temperature, using series-expansion coefficients that are easily computed at the same time as K_H itself; the extrapolation function also yields q_st^∞. The extrapolation is highly accurate

SUBMITTER: Siderius DW 

PROVIDER: S-EPMC9808984 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature