Toward separation of hydrogen isotopologues by exploiting zero-point energy difference at strongly attractive adsorption site models

Wulf T, Heine T (2018)

Publication Type: Journal article

Publication year: 2018

Journal

International Journal of Quantum Chemistry Wiley-Blackwell

Book Volume: 118

Article Number: e25545

Journal Issue: 9

DOI: 10.1002/qua.25545

Abstract

Recent reports on hydrogen isotope separation in metal-organic frameworks are rationalized by the presence of undercoordinated metal sites. In this work, we screen undercoordinated divalent metals for their performance as hydrogen separating agents in common chemical environments (as free dications, as part of M2(HCOO)4 paddlewheels and in metal porphyrins). We calculate heat of adsorption and selectivity using the Langmuir model and the density-functional-based potential energy surface. Our calculations show a strong metal ion dependence of the adsorption energy in paddlewheels, but rather small impact of metal choice in stable porphyrins. D2-over-H2 selectivities reach top values of 12 for CO2+ paddlewheels, while only oxidatively unstable porphyrins incorporating Cr2+, V2+, and Ti2+ show high selectivities.

Involved external institutions

Universität Leipzig DE Germany (DE)

How to cite

APA:

Wulf, T., & Heine, T. (2018). Toward separation of hydrogen isotopologues by exploiting zero-point energy difference at strongly attractive adsorption site models. International Journal of Quantum Chemistry, 118(9). https://doi.org/10.1002/qua.25545

MLA:

Wulf, Toshiki, and Thomas Heine. "Toward separation of hydrogen isotopologues by exploiting zero-point energy difference at strongly attractive adsorption site models." International Journal of Quantum Chemistry 118.9 (2018).

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