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The hydrogen adsorption and diffusion behaviors on the clean and a series of element doped Zr(0001) surfaces are studied through first-principles calculations. Among the studied doping elements, Cu, Co, Y, and Mg prefer to substitute Zr on the topmost surface layer, Al, Pd, Ir, and Si are favored from topmost layer to several surface layers down, while Mo is not favored. Independent of the substitution energies, Mo, Co, and Ir induce a symmetry-breaking local distortion surface structure. Based on the obtained geometries, it is found that most dopants promote the hydrogen adsorption on their next nearest neighbor sites but hinder it on the nearest neighbor sites. Most of the dopants also promote both the hydrogen diffusion on the surface plane and the hydrogen penetration into the subsurface layers. The results indicate that element doping may facilitate the hydride nucleation in Zr alloys. [Display omitted] • Co, Mo and Ir-doping on Zr(0001) surface induce symmetry-breaking local distortion. • Most dopants promote H adsorption on Zr(0001) in their around area. • Most dopants promote both H diffusion on surface and penetration into subsurface. [ABSTRACT FROM AUTHOR]

In order to study the influences of functionalized groups onto the adsorption of tetracycline, we prepared a series of amino and amino–Fe 3 + complex mesoporous silica adsorbents with diverse content of amino and Fe 3 + groups (named N,N-SBA15 and Fe-N,N-SBA15). The resulting mesoporous silica adsorbents were fully characterized by X-ray powder diffraction (XRD), Fourier transform infrared spectrometer (FTIR) and N 2 adsorption/desorption isotherms. Furthermore, the effects of functionalized groups on the removal of TC were investigated. The results showed that the periodic ordered structure of SBA-15 was maintained after modification of amino/Fe 3 + groups. The functionalized amino groups decreased the adsorption capacity while the coordinated Fe 3 + increased the adsorption capacity. The adsorption kinetics of TC fitted pseudo-second-order model well and the equilibrium was achieved quickly. The adsorption isotherms fitted the Langmuir model well and with the Fe 3 + content increased from 3.93% to 8.26%, the Q max of the adsorbents increased from 102 to 188 mmol/kg. The solution pH affected the adsorption of TC onto amino complex adsorbents slightly while influenced the adsorption onto Fe-amine complex adsorbents greatly. The adsorption of TC on SBA15 and N,N-SBA15 may be related to the formation of outer-sphere surface complexes, while the adsorption of TC onto Fe-N,N-SBA15 was mainly attributed to the inner-sphere surface complexes. This study could offer potential materials that have excellent adsorption behavior for environmental remediation and suggested useful information for the preparing other adsorbents in environmental applications. [ABSTRACT FROM AUTHOR]

Finding effective methods for simultaneous removal of antibiotics and heavy metals has attracted increasing concern since both of them are frequently detected in aquatic environments. In this study, a novel mesoporous silica adsorbent (Fe-N,N-SBA15) contained dual-functional groups was synthesized by first grafting di-amino groups on SBA15, and then coordinating Fe(III) onto the adsorbent. The adsorbent was then used in the synchronous elimination of tetracycline (TC) and Cu(II) from water, which was deeply studied by solution pH, kinetics, equilibriums in sole and binary systems. It was found that the adsorbent had high affinity for both TC and Cu(II) and synergistic effects on the adsorption were found. The solution pH remarkably affected the adsorption due to pH-dependent speciation of TC, Cu(II), TC–Cu(II) complex and the surface properties of the adsorbent. Increasing adsorption amount of TC and Cu(II) on the adsorbent could be attributed to the formation of complex TC–Cu(II) bridging or the stronger affinity of the adsorbent for the TC–Cu(II) complex than that for TC or Cu(II) separately. FT-IR and XPS studies revealed that Fe(III) and amino groups on the adsorbent were complexed with the amide of TC and Cu(II), respectively. The recyclabilities of the adsorbent were also evaluated and the Fe-N,N-SBA15 exhibited good reusability for TC and Cu(II) removal. This study shows guidelines and offers an innovative, effective method for the synergistic removal of antibiotics and heavy metals from aquatic environments. [ABSTRACT FROM AUTHOR]

The gradual increase of antibiotics in aquatic environments poses a serious threat to human health and ecosystems, and removal technology for antibiotics has attracted great interest in recent years. In this study, to improve the adsorption capacity of mesoporous silica, a new sorbent made by grafting both amino groups and Fe (III) on mesoporous silica SBA15 (named Fe-N,N-SBA15) was prepared and used for the removal of tetracycline antibiotics (TCs) from aqueous solution. The results showed that TCs sorption on Fe-N,N-SBA15 was highly pH-dependent, and the optimal pH was found to be 4.5–5.6 for tetracycline (TC), oxytetracycline (OTC) and chlortetracycline (CTC). The adsorption kinetics fitted the pseudo-second-order model perfectly and the adsorption rate constant followed the order OTC > TC > CTC. The adsorption isotherms study showed the maximum sorption capacity to be 143.31, 96.91 and 69.15 mmol kg −1 for OTC, TC and CTC, respectively. The differences in the removal trends of the three TCs may be attributed to their different p K a values. A thermodynamic study showed that the adsorption of TCs on Fe N,N-SBA15 is spontaneous (Δ G < 0) and endothermic (Δ H > 0). FTIR and XPS results showed that the high sorption capacity of antibiotics could be mainly attributed to the complexation of Fe (III) and TCs. [ABSTRACT FROM AUTHOR]