Surface energy and surface proton order of the ice Ih basal and prism surfaces

Pan, Ding; Liu, Li Min; Tribello, Gareth A.; Slater, Ben; Michaelides, Angelos; Wang, Ee Ge

doi:10.1088/0953-8984/22/7/074209

Cited by 60 publications

(109 citation statements)

References 51 publications

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“…According to previous study by Pan, et al (17), the dangling proton has an effective charge on ice surface, q ¼ 0.21 e. We define the effective electric field as the projection of local electric field along the dipole direction of the adsorbed water molecule,…”

Section: Resultsmentioning

confidence: 99%

“…For the ice slab without dipole moment perpendicular to the surface, the order parameter ranges from 2 to 6 (17). We note that the most ordered dangling OH distribution on ice surface corresponds to C OH ¼ 2 (Fig.…”

mentioning

confidence: 90%

“…Recent works (16)(17)(18) have shown that the inhomogeneity of dangling atoms, which can be characterized by a proton order parameter (17), is important for the energies of water ice surfaces (17,18). This order parameter, C OH , characterizing the arrangement of dangling OH bonds on the ice surface (17), is defined as…”

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confidence: 99%

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

Sun

Pan

et al. 2012

Proc. Natl. Acad. Sci. U.S.A.

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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.surface science | ice basal surface | ice growth | ice basal plane I ce, one of the most abundant materials on earth, plays an important role in interstellar phenomena, life in the cryosphere and global climate (1-3). Adsorption on ice surface, especially hexagonal ice, is related to the fundamental question of how ice particles grow into hexagonal ice crystal or snow flakes, and what kind of roles it plays for the reactive and catalytic properties of atmospheric ice associated with environment-related issues (1-4). For instance, the ice surface acts as a catalyst in heterogeneous physical/chemical reactions leading to the destruction of ozone (5). It has long been recognized that the adsorption properties depend on the structure of the ice surface (6-9). However, it is still striking to see that many properties of ice surfaces vary greatly even on a prefect ice surface where the oxygen atoms are ordered in a hexagonal lattice (10-13). Yet, due to the complexity of the surface structure at the atomic level, our understandings of the activity and adsorption property on the ice surface are still far from consistent and complete.At interfaces, the Bernal-Fowler-Pauling ice rule (14, 15) cannot be obeyed; that is, nearest neighboring water molecules cannot satisfy all hydrogen bonds, thus forming dangling protons and lone pairs. Recent works (16-18) have shown that the inhomogeneity of dangling atoms, which can be characterized by a proton order parameter (17), is important for the energies of water ice surfaces (17,18). This order parameter, C OH , characterizing the arrangement of dangling OH bonds on the ice surface (17), is defined aswhere N OH is the total number of dangling OH bonds on the surface and c i is the number of the nearest neighboring dangling OH bonds around the ith OH bond. For the ice slab without dipole moment perpendicular to the surface, the order parameter ranges from 2 to 6 (17). We note that the most ordered dangling OH distribution on...

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Section: Resultsmentioning

confidence: 99%

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

Sun

Pan

et al. 2012

Proc. Natl. Acad. Sci. U.S.A.

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“…The disordered proton distribution in the 2D ice bilayer suggests that the growth of the second layer of ice should be quite different from that on the conventional ice surface where the proton ordering has an important role 36,37 . STM studies reveal that water tends to form ice clusters around the Bjerrum defects on top of the 2D ice before the completion of the 2D ice bilayer (see the arrows in Fig.…”

Section: Discussionmentioning

confidence: 96%

“…The H bond chirality of the tetramer and the orientation of the Bjerrum defect could be two parameters reflecting the proton ordering in ice structures, which is of great importance to ice growth, surface corrosion, catalysis and so on 10,[35][36][37] . To clarify this issue, we plot the relative total energy of a 2D bilayer ice as functions of the two order parameters.…”

Section: Article Nature Communications | Doi: 101038/ncomms5056mentioning

confidence: 99%

An unconventional bilayer ice structure on a NaCl(001) film

et al. 2014

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Water-solid interactions are of broad importance both in nature and technology. The hexagonal bilayer model based on the Bernal-Fowler-Pauling ice rules has been widely adopted to describe water structuring at interfaces. Using a cryogenic scanning tunnelling microscope, here we report a new type of two-dimensional ice-like bilayer structure built from cyclic water tetramers on an insulating NaCl(001) film, which is completely beyond this conventional bilayer picture. A novel bridging mechanism allows the interconnection of water tetramers to form chains, flakes and eventually a two-dimensional extended ice bilayer containing a regular array of Bjerrum D-type defects. Ab initio density functional theory calculations substantiate this bridging growth mode and reveal a striking proton-disordered ice structure. The formation of the periodic Bjerrum defects with unusually high density may have a crucial role as H donor sites in directing multilayer ice growth and in catalysing heterogeneous chemical reactions on water-coated salt surfaces.

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Ice Surface and Its Ordering

Meng

Wang

2023

Water

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Surface energy and surface proton order of the ice Ih basal and prism surfaces

Cited by 60 publications

References 51 publications

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

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

An unconventional bilayer ice structure on a NaCl(001) film

Ice Surface and Its Ordering

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