Hexagonal Monolayer Ice without Shared Edges

Zhang, Xin; Xu, Jiyu; Tu, Yu-Bing; Sun, Kai; Tao, Min-Long; Xiong, Zuhong; Wu, Kehui; Wang, Jun-Zhong; Xue, Quan; Meng, Sheng

doi:10.1103/physrevlett.121.256001

Cited by 23 publications

(17 citation statements)

References 66 publications

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“…In this model, a third of the molecules are connected by four HBs, as in bulk ice, whereas the rest are connected by three HBs, as in the buckled honeycomb model. Importantly, the lattice parameter, water density, and simulated Moireṕ attern of the helical model agree well with the experimentally measured data by Zhang et al 36 It is worth noting that the helical model is even more stable than the 2D bilayer hexagonal ice when the water density is lower than 0.15 Å −2 . These results deepen the microscopic understanding of water on solids and open a way to explore more exotic ice structures under other confined conditions.…”

supporting

confidence: 85%

“…The second stable one is another helical ice structure (C hel0 ), yet its HBs are more distorted than those of C hel (Figure S3); with this structural similarity, this structure is nearly degenerate in energy with C hel and thus will no long be discussed. Note that the energy spectrum obtained with our method covers the buckled honeycomb model, C b , the recently proposed secondary prism ice model, C sp (see Figure S2b,e), and a corrugated model made of hexamers without shared edges, 36 C c , all located in higher energy (Figure 1).…”

mentioning

confidence: 63%

“…Recently, Zhang et al experimentally reported a robust monolayer ice on graphite (0001) with a packing density of water of 0.134 Å −2 , the highest among the reported ice monolayers on surfaces. 36 They suggested a model of ice monolayers made of water hexamers without shared edges, which, however, can only seemingly explain a part of the experimental phenomena. This progress and these issues underscore the importance of exploring the full configurational space of 2D ice monolayers.…”

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confidence: 99%

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A Helical Monolayer Ice

Xuan

Zhang

et al. 2020

J. Phys. Chem. Lett.

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Understanding water wetting layers on solid surfaces is essential for many natural and industrial processes. Here we find a helical ice monolayer with every six water molecules helically arranged along the normal of the basal plane by performing an intensive structural search based on ab initio calculations. The helical ice is more stable than all previous models of monolayer and bilayer ices in a wide range of water densities both in vacuum and on weakly interacting substrates due to a stronger network of hydrogen bonds enabled by the helical geometry. More compelling is the fact that this model adequately explains a recent experimental ice monolayer grown on graphite in terms of the lattice parameter, water density, and Moirépattern. The helical character in the new ice model echoes previously reported helical motifs in one-dimensional ice structures and suggests an unexpected capability of hydrogen bonds in driving the surface reconstruction of ice structures.

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confidence: 85%

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confidence: 63%

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confidence: 99%

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A Helical Monolayer Ice

Xuan

Zhang

et al. 2020

J. Phys. Chem. Lett.

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“…Although dispersion correction remedies the bad performance of DFT in describing water–carbon adsorption interactions 46,47 , relatively large variations are still found in interaction energies between a single water molecule and graphene predicted by different DFT models 49,50 . Despite these discrepancies, dispersion-corrected generalized gradient approximation (GGA) still gives rise to reasonable interfacial structures between liquid water and graphene 51,52 or carbon nanotubes 53 , and describes well the monolayer ice on graphite 54 .…”

Section: Methodsmentioning

confidence: 99%

Transparent proton transport through a two-dimensional nanomesh material

Jiang

Shen

et al. 2019

Nat Commun

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Molecular sieving is of great importance to proton exchange in fuel cells, water desalination, and gas separation. Two-dimensional crystals emerge as superior materials showing desirable molecular permeability and selectivity. Here we demonstrate that a graphdiyne membrane, an experimentally fabricated member in the graphyne family, shows superior proton conductivity and perfect selectivity thanks to its intrinsic nanomesh structure. The trans-membrane hydrogen bonds across graphdiyne serve as ideal channels for proton transport in Grotthuss mechanism. The free energy barrier for proton transfer across graphdiyne is ~2.4 kJ mol −1 , nearly identical to that in bulk water (2.1 kJ mol −1 ), enabling “transparent” proton transport at room temperature. This results in a proton conductivity of 0.6 S cm −1 for graphdiyne, four orders of magnitude greater than graphene. Considering its ultimate pore size of 0.55 nm, graphdiyne membrane blocks soluble fuel molecules and exhibits superior proton selectivity. These advantages endow graphdiyne a great potential as proton exchange material.

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“…异质冰的成核和生长在材料科学 [ 1 -3 ] 、摩擦学 [4] 、生物学 [5,6] 、大气科学 [7,8] 以及行星科学 [ 冰的成核生长中. 其中, STM在金属表面 [10][11][12][13] 、绝缘体表面 [14,15] 、石墨/石墨烯体系表面 [16] 以及受限体系 [17] 的冰结构成像和表征上已经取得了很多重要的进展近年来, qPlus型非接触式原子力显微镜(Non-contact Atomic Force Microscope, NC-AFM)成为研究低维冰结构的一个强大的工具 [18,19] . 我们之前的研究发现 [18,20] , 由于使用了CO修饰的针尖, 对冰结构体系的 [12] 和Ru(0001) [13] 提供了新的可能.…”

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