First-principles calculations were employed to investigate the adsorption and diffusion of lithium atoms (Li) on various SnS2 nanostructures, i.e., bulk, bilayer, monolayer, nanoribbons and nanotubes. Our results show that on the SnS2 bulk and bilayer, Li adsorption is more stable than the counterparts of the monolayer, nanoribbons and nanotubes, but the diffusion is unfavorable. Although the SnS2 monolayer can greatly increase the mobility of Li, its adsorption strength is relatively weak with respect to other nanostructures. When cutting the monolayer into one-dimensional zigzag nanoribbons, the binding energies of Li do not increase, leading to them being excluded as an electrode material for Li-ion batteries. Interestingly, when rolling the monolayer into one-dimensional nanotubes, the adsorption strength is enhanced and the diffusion of Li atoms becomes kinetically favorable. Therefore, SnS2 nanotubes would be expected to be a very promising anode material in Li-ion batteries.

A facile synthetic route to a new class of near-IR β-thiophene-fused BF2-azadipyrromethenes (aza-BDTPs) is presented. Sharp absorption and fluorescence emission bands at around 800 nm were observed for these highly photostable aza-BDTPs, with a large absorption coefficient and very low absorptions in the visible range from 700 to 380 nm.

Novel aza-BODIPYs with significant bathochromic shifts were designed and synthesized by installation of strong electron-withdrawing groups on the para-positions of 1,7-phenyls and electron-donating groups on the para-positions of 3,4-phenyls. These dyes show strong NIR fluorescence emissions up to 756 nm, and absorptions up to 720 nm.

We present density-functional theory calculations of the dehydrogenation of CHx (x = 1–4) on Au-alloyed Ni(211) surfaces, where the Au atoms are substituted on the Ni surface with the ratio of Au atoms to the total stepped Ni atoms being 1:4, 1:2 and 3:4, respectively. To evaluate the role of Au at the step-edge on the process of methane dehydrogenation, CHx adsorption and dissociation on a pure Ni(211) surface is also conducted. Our results show that Au addition weakens the adsorbate–substrate interaction. With the increase of the Au concentration, the binding energies of CHx gradually decrease and correlate well with the number of Au atoms on each model. On the Ni(211) surface, methane experiences a successive dehydrogenation process at the step-edge site in which carbon is eventually formed. As Au is introduced, the relative formation rate of carbon is greatly hampered even with a small amount of Au addition, while an appropriate amount of Au modification on the Ni catalyst has little effect on the activity of the CHx dissociation. Finally, we also demonstrate that the active center for CHx dissociation is dynamic with the variation of the Au concentration.

Water–metal interaction has been receiving extensive attention due to its interdisciplinary application. In this paper, on the basis of first-principle calculations and slab models, the behavior of water adsorption and dissociation on planar, stepped and blocked Ni surfaces is investigated, the effects of steps, Au and Ag dopants, coverage and self-aggregation of water are also disclosed. The results show that: step not only strengthens water–substrate interaction but also facilitates water dissociation. With dopants modification, the adsorption and dissociation properties remain relatively unchanged at lower coverage (1/9 on facets and 1/12 ML on steps) while at higher coverage (1/4 on facets and 1/6 ML on steps) water adsorption is weakened and dissociation activity decreases dramatically. Water adsorption and dissociation properties on Ni surfaces are essentially unaffected with the increase of coverage. On doped surfaces, adsorption properties and dissociation activities are closely associated with the ligand effect, which is dependent on the dopant, dopant concentration and surface morphology. Water self-aggregation enhances water–surface interaction on all studied surfaces due to hydrogen bond (network) formation. Furthermore, investigation shows that it does not assist water dissociation.

Large scale 9,10-anthraquinone nanorods and 2-ethyl-9,10-anthraquinone nanoribbons with uniform sizes and shapes were synthesized via a simple self-assembly process without surfactant assistance. The shape of the as-prepared nanostructures can be readily controlled by varying the solubility of raw materials in the preparation solution. A growth mechanism was proposed for the formation of different morphological structures. Crystal structure analysis and the quantum chemical calculations demonstrated that the overlap between the two carbonyl groups at the opposite positions of the anthracene backbone results in effective hydrogen-bonding for self-assembly growth. Electronic and optical properties of the as-prepared nanostructures are investigated.

We present density-functional theory calculations of the dehydrogenation of CHx (x = 1–4) on Au-alloyed Ni(211) surfaces, where the Au atoms are substituted on the Ni surface with the ratio of Au atoms to the total stepped Ni atoms being 1:4, 1:2 and 3:4, respectively. To evaluate the role of Au at the step-edge on the process of methane dehydrogenation, CHx adsorption and dissociation on a pure Ni(211) surface is also conducted. Our results show that Au addition weakens the adsorbate–substrate interaction. With the increase of the Au concentration, the binding energies of CHx gradually decrease and correlate well with the number of Au atoms on each model. On the Ni(211) surface, methane experiences a successive dehydrogenation process at the step-edge site in which carbon is eventually formed. As Au is introduced, the relative formation rate of carbon is greatly hampered even with a small amount of Au addition, while an appropriate amount of Au modification on the Ni catalyst has little effect on the activity of the CHx dissociation. Finally, we also demonstrate that the active center for CHx dissociation is dynamic with the variation of the Au concentration.

Water–metal interaction has been receiving extensive attention due to its interdisciplinary application. In this paper, on the basis of first-principle calculations and slab models, the behavior of water adsorption and dissociation on planar, stepped and blocked Ni surfaces is investigated, the effects of steps, Au and Ag dopants, coverage and self-aggregation of water are also disclosed. The results show that: step not only strengthens water–substrate interaction but also facilitates water dissociation. With dopants modification, the adsorption and dissociation properties remain relatively unchanged at lower coverage (1/9 on facets and 1/12 ML on steps) while at higher coverage (1/4 on facets and 1/6 ML on steps) water adsorption is weakened and dissociation activity decreases dramatically. Water adsorption and dissociation properties on Ni surfaces are essentially unaffected with the increase of coverage. On doped surfaces, adsorption properties and dissociation activities are closely associated with the ligand effect, which is dependent on the dopant, dopant concentration and surface morphology. Water self-aggregation enhances water–surface interaction on all studied surfaces due to hydrogen bond (network) formation. Furthermore, investigation shows that it does not assist water dissociation.