As a type of emerging nanomaterial, hydroxylated multiwalled carbon nanotubes (OH-MWCNTs) may interact with other pollutants in the aquatic environments and further influence their toxicity, transport, and fate. Thus, evaluation of toxicity to arsenic in the presence of CNTs needs to receive much more attention. The present study was conducted to explore the underlying mechanisms of OH-MWCNT-in...

Nanocomposite materials containing graphene oxide have attracted tremendous interest as catalysts and adsorbents for water purification. In this study, mesoporous titanosilicate/reduced graphene oxide composite materials with different Ti contents were employed as adsorbents for removing bisphenol A (BPA) from water systems. The adsorptive interaction between BPA and adsorption sites on the com...

The adsorption properties of water molecules on TiO₂ nanotubes (TiO₂NT) and the interaction mechanisms between water molecules are studied by first principles calculations. The adsorption preferences of water molecules in molecular or dissociated states on clean and H-terminated TiO₂NT are evaluated. Adsorption of OH clusters on (0, 6) and (9, 0) TiO₂ nanotubes are first studied. The smallest a...

Transition metal (Co, Ni, Ru, Rh, Pd and Pt) doped Cu(111) models are selected to examine the effects of transition metals on Cu surface for ethanol synthesis from acetic acid hydrogenation using density functional theory (DFT) calculations. On these surfaces, the adsorption of the main intermediates and reaction barriers of key elementary steps are investigated. The calculation results indicat...

Using density functional theory calculations and ab initio atomistic thermodynamics, H2O adsorption and dissociation on the Fe(110) p(4 × 4) surface at different coverages have been computed. At the lowest coverage, the adsorbed H2O, OH, O and H species can migrate easily on the surface. For (H2O)n adsorption, H2O molecules donating H atoms for H-bonding adsorb more strongly than those acceptin...

This study was conducted to elucidate the dynamic aspects of the adsorption-desorption of borate ions on edge surfaces of 2:1 clay minerals. A pressure-jump relaxation method was used to evaluate the elementary processes involved in the adsorption-desorption of borate ions by pyrophyllite in aqueous media at pH 9 and ionic strength of 0.01 (NaNOj). This clay was selected because of the small de...

The potential impact of heterogeneous chemistry on the abundance and distribution of HOx in the atmosphere of Mars has been assessed by combining observational data of dust and ice aerosol distributions with an updated photochemical model. Critical parameters include the altitude distributions of aerosols, and the surface loss coefficients (T) of riO2 on dust and ice in the lower atmosphere, an...

Adsorption of organic foulants on nanofiltration (NF) and reverse osmosis (RO) membrane surfaces strongly affects subsequent fouling behavior by modifying the membrane surface. In this study, impact on organic foulant adsorption of specific chemistries including those in commercial thin-film composite membranes was investigated using self-assembled monolayers with seven different ending chemica...

The objective of this study was to compare the biological effects of two key cell-adhesive proteins, fibronectin (FN) and vitronectin (VN), upon adsorption onto molecularly-designed model surfaces. Single-component and mixed self-assembled monolayers (SAMs) of alkanethiols on gold with OH and CH(3) terminal groups were prepared at 100%, 65%, 36% and 0% of OH at the surface, to generate a range ...

The adsorption of the chemical warfare agent simulant dimethyl methylphosphonate (DMMP) and the real agents Sarin and VX on the γ-Al2O3 surface has been studied using density functional theory. The focus is primarily on two different environmental effects, namely, surface hydroxylation and photoexcitation due to terrestrial solar radiation. Cluster models for the hydroxylated surface have been ...