Role of proton ordering in adsorption preference of polar molecule on ice surface

• Published in: Proceedings of the National Academy of Sciences - PNAS Vol. 109; no. 33; pp. 13177 - 13181
• Main Authors: Sun, Zhaoru, Pan, Ding, Xu, Limei, Wang, Enge
• Format: Journal Article
• Language: English
• Published: United States National Academy of Sciences 14.08.2012; National Acad Sciences
• Subjects: Adsorption; Atoms; Chemical bonds; Chemical reactions; electric field; Electric fields; Energy; Ice; Molecules; Monomers; Oxygen; Physical Sciences; Protons; Surface water; variance
• ISSN: 0027-8424; 1091-6490
• DOI: 10.1073/pnas.1206879109

Adsorption of polar monomers on ice surface, relevant to the physical/chemical reaction in ice clouds as well as growth of ice, remains an open issue partially due to the unusual surface characteristics with protons at the top layer of ice. Using first-principle calculations, we explore the adsorption properties of ice surface in terms of a surface proton order parameter, which characterizes the inhomogeneity of the dangling atoms on ice surface. We show that, due to an effective electric field created by dangling OH bonds and lone pairs of water molecules not only directly neighboring but also further away from the adsorbed polar molecule on the ice surface, the adsorption energy of polar monomer on ice surface exhibits large variance and a strong correlation with the proton order parameter of ice surface. Our results about the positive correlation between the inhomogeneity of ice surface and adsorption energies suggest that the physical/chemical reactions as well as the growth of ice may prefer to occur firstly on surfaces with larger proton order parameter.