Adiabatic and non-adiabatic quantum dynamics calculation of O(1D) + D2 OD + D reaction J. Chem. Phys. 135, 234301 (2011) New ab initio coupled potential energy surfaces for the Br(2P3/2, 2P1/2) + H2 reaction J. Chem. Phys. 135, 164311 (2011) Reaction between graphene and hydrogen under oblique injection J. Appl. Phys. 110, 084320 (2011) An experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide J. Chem. Phys. 135, 144306 (2011) The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry J. Chem. Phys. 135, 114701 (2011) Additional information on J. Chem. Phys. The spherical momentum distribution of the protons in ice is extracted from a high resolution deep inelastic neutron scattering experiment. Following a recent path integral Car-Parrinello molecular dynamics study, data were successfully interpreted in terms of an anisotropic Gaussian model, with a statistical accuracy comparable to that of the model independent scheme used previously, but providing more detailed information on the three dimensional potential energy surface experienced by the proton. A recently proposed theoretical concept is also employed to directly calculate the mean force from the experimental neutron Compton profile, and to evaluate the accuracy required to unambiguously resolve and extract the effective proton potential from the experimental data.

Covalent organic framework nanosheets (CONs), fabricated from two dimensional covalent organic frameworks (COFs), present a promising strategy for incorporating atomically distributed catalytic metal centers into welldefined pore structures with desirable chemical environments. Here, a series of CONs was synthesized embedding single cobalt sites that were then evaluated for photocatalytic carbon dioxide reduction. A partially fluorinated, cobalt-loaded CON produced 10.1 µmol carbon monoxide with a selectivity of 76%, over 6 hours irradiation under visible light (turnover number = 28.1) and a high external quantum efficiency of 6.6% under 420 nm irradiation in the presence of an iridium dye. The CONs appear to act as a semiconducting support, facilitating charge-carrier transfer between the dye and the cobalt centers, and this results in a performance comparable with the state-of-the-art heterogeneous catalysts in the literature under similar conditions. The ultra-thin CONs outperformed their bulk counterparts in all cases, suggesting a general strategy to enhance the photocatalytic activities of COF materials.

Recent studies show that structures based on the traditional "icelike" water bilayer are not stable on flat transition metal surfaces and, instead, more complex wetting layers are formed. Here we show that an ordered bilayer can be formed on a SnPt(111) alloy template and determine the structure of the water layer by low energy electron diffraction. Close agreement is found between experiment and the structure calculated by density functional theory. Corrugation of the alloy surface allows only alternate water molecules to chemisorb, stabilizing the H-down water bilayer by reducing the metal-hydrogen repulsion compared to a flat surface.

The performance of solar-thermal conversion systems can be improved by incorporation of nanocarbon-stabilized microencapsulated phase change materials (MPCMs). The geometry of MPCMs in the microcapsules plays an important role for improving their heating efficiency andreliability. Yet few efforts have been made to critically examine the formation mechanism of different geometries and their effect on MPCMs-shell interaction. Herein, through changing the cooling rate of original emulsions, we acquire MPCMs within the nanocarbon microcapsules with a hollow structure of MPCMs (h-MPCMs) or solid PCM core particles (s-MPCMs). X-ray photoelectron spectroscopy and atomic force microscopy reveals that the capsule shell of the hMPCMs are enriched with nanocarbons and have a greater MPCMs-shell interaction compared to s-MPCMs. This results in the h-MPCMs being more stable and having greater heat diffusivity within and above the phase transition range than the s-MPCMs do. The geometry-dependent heating efficiency and system stability may have important and general implications for the fundamental understanding of microencapsulation and wider breadth of heating generating systems.3 Solar-thermal conversion, where solar irradiation is harvested and converted to heat for beneficial usage, has gained renewed interest in the past decade and made it a special asset in energy conversions due to its operational simplicity and high energy conversion efficiency. [1][2][3][4] Microencapsulated phase change materials (MPCMs, 1-100 µm diameter), often considered unique micrometer-scaled composites with a superior performance of latent heat thermal storage as compared with bulk PCMs, are currently emerging as positive additives/dopants to the solarthermal conversion systems. Nanocarbon-stabilized MPCMs are of particular interest as they combine the advantages of nanocarbons for their outstanding energy conversion/transfer performance, [5][6][7] MPCMs with an accelerated heat storage/release due to a relatively high surfacearea-to-volume ratio [8][9][10][11][12][13] and the PCM-nanocarbon interactions which often fosters an enhanced enthalpy and better crystallinity. 14,15 A new avenue is therefore opening to enhance the heatgenerating efficiency at a output temperature within and even higher than the solid-liquid phasetransition range (PTR). [16][17][18] By constantly storing and retracting latent heat, 19 the MPCMs are expected to maintain the dynamic equilibrium of output temperatures when the surrounding temperature is around the PTR. More attractively, since the liquid PCMs above PTR store a higher accumulative energy (latent heat + sensible heat) but exhibit a much lower specific heat capacity than the PCMs within PTR, 20,21 the temperatures of PCMs and heat-generating structures would increase synchronously. [22][23][24][25][26][27][28] Consequently, a higher energy storage capacity will be achieved; 17 meanwhile, more heat will be emitted from the MPCMs above PTR to eliminate the convective heat dissipation in the heat-gen...

Inverse vulcanization, a sustainable platform, can transform sulfur, an industrial by-product, into polymers with broad promising applications such as heavy metal capture, electrochemistry and antimicrobials. However, the process usually requires high temperatures (≥159 °C), and the crosslinkers needed to stabilize the sulfur are therefore limited to high-boiling-point monomers only. Here, we report an alternative route for inverse vulcanization—mechanochemical synthesis, with advantages of mild conditions (room temperature), short reaction time (3 h), high atom economy, less H2S, and broader monomer range. Successful generation of polymers using crosslinkers ranging from aromatic, aliphatic to volatile, including renewable monomers, demonstrates this method is powerful and versatile. Compared with thermal synthesis, the mechanochemically synthesized products show enhanced mercury capture. The resulting polymers show thermal and light induced recycling. The speed, ease, versatility, safety, and green nature of this process offers a more potential future for inverse vulcanization, and enables further unexpected discoveries.