Introduction

Sengupta, Atanu; Pal, Tapan Kumar

doi:10.1007/978-3-540-89915-0_1

Cited by 1 publication

(1 citation statement)

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“…where k is the reaction rate constant, min −1 ; A is the pre-exponential factor, also known as the Arrhenius constant, min −1 ; k B is the Boltzmann's constant, 1.38 × 10 −23 J/K; T is the thermodynamic temperature, K; and E a is the activation energy, J/mol. Taking into account that hydrogen isotope ions interact with other substances in the initial state and transition state when penetrating 2D materials, the zero-point energy difference (ΔZPE) is adopted to correct the barrier in the penetration process as follows 40,41 hv…”

Section: Methodsmentioning

confidence: 99%

DFT Analysis on the Separation Mechanism of Hydrogen Isotopes Through Graphene and Boron Nitride 2D Sheets

Gao,

Yang,

et al. 2024

ACS Appl. Nano Mater.

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As an existing method, proton-overdeuteron (H +over-D + ) can permeate through graphene by chemical pumping with a high selectivity quantum sieving effect at room temperature. The value from the controversially discussed mechanistic model of the penetration process by the chemisorption of local hydrogenation in the elementary unit of two-dimensional monolayer membrane has been a deviation from the obtained experimental separation coefficient of 10. Quantum sieving kinetic isotope effects must be reconsidered in the proposed models with a smaller scale and more detailed structure. The formed composite structures in the elementary unit in the penetration process based on the charge density, density of states and energy barrier calculations, and configurations of H 3 O + -g-Pt and H 3 O + -h-BN-Pt proved that the "hole" permeation mechanism had been consistent with the published separation coefficient of hydrogen isotopes and revealed that kinetic isotope effects had depended on the intense interaction between hydrogen isotopes and the key elementary unit of the two-dimensional materials.

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Section: Methodsmentioning

confidence: 99%