02388nas a2200229 4500008004100000022001400041245016600055210006900221260000900290300001100299490000800310520155500318653002201873653002701895653002201922653001601944653001101960100001801971700001901989700002602008856012402034 2023 eng d a0169-433200aFunctionalized Mo2BX2 (X = H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase0 aFunctionalized Mo2BX2 X H OH O MBenes as a promising sensor capt cAPR  a1562990 v6153 a

MBenes analogous to MXenes, exfoliated from the bulk MAB phase (M = transition metal, A = IIIA and IVA group, and B = boron) have appeared as promising two dimensional (2D) materials due to their intriguing properties. Here, we report the 2D 1T-2H-phase of Mo2B with their functionalized derivatives Mo2BX2 (X= H, OH, O) and investigate their structural, electronic, and adsorption behavior of toxic gases using the first-principles calculations. This study finds that pristine and functionalized MBenes have dynamic and thermal stability and possess metallic nature in both phases. Based on adsorption behavior and comparison with other 2D materials, we find that pristine MBenes are a desirable adsorbent for NO2, SO2, and CO2 capture. In contrast, the moderate adsorption energies for functionalized MBenes-NH3 systems reveal good sensitivity for NH3 gas detection in both phases. In particular, 2H-Mo2BH2 has higher CT (-0.11e) and appropriate adsorption energy (-0.30 eV), leads a shorter recovery time. Further, DOS calculations reveal that the electrical conducting behavior of MBenes makes them suitable for NH3 detection with a short recovery time. Our results would provide the first insight into the surface-functionalized effect on the structural and electronic properties of the MBenes, and shed light on the application of MBenes for the sensing and catalyst of typical toxic and greenhouse gases, respectively.

10aAdsorption energy10aFirst-principles study10aFunctionalization10aGas sensing10aMBenes1 aShukla, Aarti1 aSharma, Gautam1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/functionalized-mo2bx2-x-h-oh-o-mbenes-promising-sensor-capturer-and-storage-material02079nas a2200205 4500008004100000022001400041245012300055210006900178260000800247300001200255490000700267520137000274653002001644653002701664653000801691653001101699653002501710100001801735856012001753 2024 eng d a0360-319900aTailoring hydrogen evolution reaction with single-atom catalysts on Ti2B MBenes: Insights from computational screening0 aTailoring hydrogen evolution reaction with singleatom catalysts  cAUG a479-4850 v773 a

The utilization of single-atom catalysts (SACs) in the context of the Hydrogen Evolution Reaction (HER) holds significant promise for advancing electrocatalysis. Upon implantation or anchoring on two-dimensional (2D) materials, these catalysts exhibit improved stability, selectivity, and reactivity. This study uses density functional theory-based computational techniques to demonstrate the potential of SACs embedded on novel 2D materials, such as MBenes. To assess their HER activity, the transition metals (TMs) are screened as SACs embedded in Ti2B monolayer. Our results indicate that the inclusion of a single TM can finely adjust hydrogen adsorption, resulting in a characteristic volcano-like pattern, and particularly Pd-Ti2B emerges as a standout candidate, with an optimal Gibbs free energy of -0.057 eV. Moreover, Pd-Ti2B exhibits a notable exchange current density of 1.25 x 10(-4) Acm(-2) surpassing that of numerous traditional metal catalysts, including Pt(111), by approximately 105%. Furthermore, we underscore the electronic characteristics contributing to the extraordinary electrocatalytic activity of a single TM atom encased in Ti2B, viz., Pd-Ti2B, for HER. This study contributes greatly to our understanding of electrocatalytic processes and facilitates the development of potent MBenes-based catalysts for hydrogen evolution.

10aelectrocatalyst10aFirst-principles study10aHER10aMBenes10asingle atom catalyst1 aShukla, Aarti uhttps://library.ncl.res.in/content/tailoring-hydrogen-evolution-reaction-single-atom-catalysts-ti2b-mbenes-insights01738nas a2200241 4500008004100000022001400041245014600055210006900201260000900270300001100279490000800290520089800298653003001196653001301226653002301239653002201262100001701284700001801301700001101319700001901330700001801349856012901367 2024 eng d a0038-109800aUnveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation0 aUnveiling electronic structure and magnetic properties of AFe2O4 cAPR  a1154590 v3823 a

This study presents the synthesis of nano-crystalline spinel ferrites AFe2O4 (A = Co2+, Ni+2, Zn+2, and Mg+2), through the sol-gel method, yielding crystallite sizes ranging from 12 to 28 nm. The variation in IR and Raman spectra due to M-O-M bonding supports the variation in lattice parameters. The magnetization measurements revealed that CoFe2O4 has a high saturation magnetization of -55 emu/g and coercivity of -1350 Oe, while ZnFe2O4 exhibited saturation magnetization value of -8 emu/g and coercivity of -16 Oe. In addition, the electronic structure calculated using DFT, which corroborated the antiparallel alignment of Fe ions in the tetrahedral and octahedral sites, validating the measured magnetic moments. Notably, the CoFe2O4 ferrite exhibited a higher squareness ratio than other ferrites, signifying its suitability as a magnetic material for audiovideo recording.

10aDensity functional theory10aFerrites10aMagnetic materials10aX-ray diffraction1 aDhaka, Saroj1 aShukla, Aarti1 aGarima1 aPoonia, Kavita1 aKumar, Sudesh uhttps://library.ncl.res.in/content/unveiling-electronic-structure-and-magnetic-properties-afe2o4-co-ni-zn-and-mg-synergizing