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Table 1

Desorption and diffusion energy barriers for CO and CO2 on the proton-disordered and the ordered Fletcher phase of ice Ih.

Substrate Adsorbate Binding sites E bind a E diff D 0 E diff,x E diff,y f = Ediff/Ebind
(meV) (meV) (cm2 s-1) (meV) (meV)
Disordered CO 189 143 49 0.051 49 49 0.34
(frozen) CO2 181 299 127 0.018 146 126 0.42
Fletcher CO 179 133 39 0.025 41 38 0.29
(frozen) CO2 169 291 110 0.13 150 110 0.38
Fletcher CO 182 137 42 0.030 42 41 0.31
(free) CO2 178 323 122 0.23 161 122 0.38
ASW (frozen)b CO (1+3)c 96 147 63 0.032 ... ... 0.42
ASW (frozen)b CO (1+6)c 86 134 48 0.009 ... ... 0.36

Notes. The quantities D0 and Ediff are defined in Eq. (2).

(a)

Binding energies are time-averaged over the kinetic Monte Carlo runs at temperatures of 25 and 70 K for CO and CO2 .

(b)

Amorphous solid water (ASW) values are calculated from simulations published in Karssemeijer et al. (2014b) on substrate . Values are also at T = 25 K.

(c)

There is only one mobile CO molecule on the substrate. The remaining 3 or 6 CO molecules are immobilized in strong binding pore sites on the substrate.

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