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Hydrogen cyanide (HCN) adsorption on pristine and B-N doped biphenylene nanosheets was investigated by means of density functional theory calculations. According to biphenylene geometry, all distinct possible B-N substitutions were designed. Adsorption energy and electronic structure at the level of M062X/6-31 g (d,p) theory were computed for all possible geometries. Our results reveal that pristine biphenylene nanosheet is not a suitable candidate for HCN detection. Also, for B-N doping, the sensitivity of the nanosheet depends on the B-N doped configuration. One of these derivative structures shows higher sensitivity to HCN adsorption due to the greater change in electronic properties. Moreover, atoms in molecules and natural bond orbital analysis were performed to obtain more in-depth knowledge about the adsorption mechanism. The range of energy for interaction between HCN and the nanosheets belongs to physical adsorption.

Sorption is the most effective approach to the treatment of acid mine drainage (AMD) and wastewaters, but the removal of the adsorbents from water has always been a challenging problem which may be resolved by using magnetic separation. In this work, a magnetic bioadsorbent was prepared using low cost and high-performance sources and applied in Cr(VI) removal from a synthetic solution. Initially, magnetite nanoparticles were synthesized from iron boring scraps by chemical co-precipitation method. Results of dynamic light scattering (DLS) and vibrating sample magnetometry (VSM) analyses showed that the synthesized nanoparticles were around 40 nm in size and had a significant magnetization. Then, the magnetite nanoparticles were attached to the dead and alkaline activated biomass of Aspergillus niger. Central composite design (CCD) was applied to determine the optimal condition of Cr(VI) adsorption on the produced magnetic nanobiocomposite. The maximum chromium removal (~ 92%) was achieved at pH 5.8, Cr concentration 23.4 mg/l, adsorbent dose 3.72 g/l, agitation rate 300 rpm, and duration 11 min. Kinetic studies showed that regardless of temperature, the process was controlled by mass transfer and intraparticle diffusion with an equilibrium constant of 0.74 mg/g min 1/2 at 40 °C. Also, the adsorption isotherms followed the Temkin model, which indicated the physical adsorption of Cr(VI) on the produced sorbent. Therefore, the magnetic nanobiocomposite has a perfect ability to be used as the chromium adsorbent and can be collected by a low external magnetic field. Graphical abstract Synthesis of the magnetic nanobiosorbent and its application in the removal of Cr(VI) from wastewaters.