Kinetic Monte Carlo studies of H2 formation on grain surfaces over a wide temperature range

Abstract

We have used the continuous-time random-walk Monte Carlo technique to study the formation of H2 from two hydrogen atoms on the surface of interstellar dust grains with both physisorption and chemisorption sites on olivine and carbonaceous material. In our standard approach, atoms must first enter the physisorption site before chemisorption can occur. We have considered hydrogen atom mobility due to both thermal hopping and quantum mechanical tunneling. The temperature range between 5K and 825K has been explored for different incoming H fluxes representative of interstellar environments with atomic hydrogen number density ranging between 0.1cm-3 and 100cm -3 and dust grain sizes ranging from 100 sites to 106 sites, the latter corresponding roughly to olivine grains of radius 0.2μm. In addition, we have also considered rough surfaces with multiple binding sites. Tunneling is found to dominate the surface chemistry at low temperature, but as the temperature increases, the scenario changes. The inclusion of chemisorption sites can provide a meaningful efficiency for H2 production up to temperatures as high as 700K depending upon the depth of the chemisorption well. We found that over virtually the entire temperature range studied, the use of rate equations overestimates the H2 formation rate to some extent. This overestimate is large at high temperatures, due to very low surface residence times. We have also considered models in which chemisorption sites are entered directly and diffusion proceeds only to other chemisorption sites. © 2012. The American Astronomical Society. All rights reserved.