B₁₂X₁₁(H₂)^-: exploring the limits of isotopologue selectivity of hydrogen adsorption.

ABSTRACT: We study the isotopologue-selective binding of dihydrogen at the undercoordinated boron site of B₁₂X₁₁ ^- (X = H, F, Cl, Br, I, CN) using ab initio quantum chemistry. With a Gibbs free energy of H₂ attachment reaching up to 80 kJ mol^-1 (ΔG at 300 K for X = CN), these sites are even more attractive than most undercoordinated metal centers studied so far. We thus believe that they can serve as an edge case close to the upper limit of isotopologue-selective H₂ adsorption sites. Differences of the zero-point energy of attachment average 5.0 kJ mol^-1 between D₂ and H₂ and 2.7 kJ mol^-1 between HD and H₂, resulting in hypothetical isotopologue selectivities as high

SUBMITTER: Wulf T 

PROVIDER: S-EPMC9038111 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature