The role of water co-adsorption on the modification of ZnO nanowires using acetic acid

Abstract

Density functional theory (DFT) and Car-Parinello molecular dynamic simulations were employed to investigate the interaction of acetic acid with non-polar facets of ultra-thin ZnO nanowires. We consider both a dry and a water environment as well as different molecule coverages for the hydrated system. Our calculations reveal that the fully-covered nanowire is energetically favored in the aqueous environment at room temperature. We also identified a minor influence of liquid water on the denticity of the ligands for the fully modified system. However, a monodentate adsorption is expected for a half-covered nanowire due to strong ligand-water interactions.

First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

“…This leads to one ligand per surface unit cell. As we have shown in previous studies, 27,29,58 this surface coverage is the thermodynamically most stable one.…”

Hydrogen‐rich syngas production from chemical looping steam reforming of bio‐oil model compound: Effect of bimetal on LaNi 0.8 M 0.2 O 3 (M = Fe, Co, Cu, and Mn)

“…The results showed that the process of adsorption of acetic acid is exothermic. The higher absolute value of adsorption energy indicated that the acetic acid can be stable adsorption . The contact of active metal and acetic acid was enhanced, resulting in increase of carbon conversion and hydrogen yield and so on.…”

“…The higher absolute value of adsorption energy indicated that the acetic acid can be stable adsorption. 59 The contact of active metal and acetic acid was enhanced, resulting in increase of carbon conversion and hydrogen yield and so on. On the other hand, the adsorption of steam on the perovskite surface was also calculated, as shown in Figure 9.…”

Moderate molecular recognitions on ZnO m-plane and their selective capture/release of bio-related phosphoric acids

“…[47][48][49] We hypothesized that adding water to the mobile phase increases the recovery ratios of these compounds because water competitively coordinates to ZnO NWs and has a high dielectric constant. 50,51 Fig. 2a shows the recovery ratios of monosubstituted benzenes with acidic functional groups in the mobile phase containing water.…”