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-material02658nas a2200301 4500008004100000022001400041245013500055210006900190260000800259300001100267490000800278520164900286653002001935653001601955653001101971653002001982653001602002100002102018700002202039700002402061700002602085700002302111700002502134700002202159700001602181700002802197856013102225 2025 eng d a1387-700300aDual-functional LaFeO3 perovskites via auto-combustion and hydrothermal methods for gas sensing and photocatalytic dye degradation0 aDualfunctional LaFeO3 perovskites via autocombustion and hydroth cDEC a1154930 v1823 a

Integrated environmental remediation is increasingly focused on the development of multifunctional materials capable of simultaneous detection of toxic gases and wastewater treatment. Present study aims to develop dual-functional LaFeO3 perovskites for gas sensing and photocatalytic dye degradation. The nanocrystalline powders of LaFeO3 were synthesized via two distinct methods; auto-combustion (A-LFO) and hydrothermal (H-LFO). Numerous characterization techniques (e.g. XRD, SEM, EDAX, BET, TEM, and XPS) were utilized in order to study the phase, morphology, surface area and elemental composition of A-LFO and H-LFO samples. Both samples were systematically evaluated for their potential in the gas sensing and photocatalytic degradation of malachite green (MG). In results, A-LFO exhibited superior performance in both applications, compared to the H-LFO. It shows similar to 90 % sensitivity for the acetone (500 ppm) at the operating temperature of 275 degrees C and achieved similar to 78 % degradation efficiency for malachite green (MG) dye (5 ppm) within 2 h irradiation of natural sunlight. Although, H-LFO presented comparatively lower performance, both materials demonstrated good selectivity, and stability highlighting their promise as a dual-functional environmental remediation agent. By exploring the performance of the synthesized materials in these dual applications, this research established a relationship between synthesis methods, material properties, and overall performance in environmental and industrial applications, by offering a sustainable and efficient solution to complex pollution challenges.

10aDye degradation10aGas sensing10aLaFeO310aMalachite Green10aPerovskites1 aPatil, Suraj, S.1 aShinde, Kiran, P.1 aPatil, Abhijeet, P.1 aAbbas, Muhammad, Aoun1 aNadargi, Jyoti, D.1 aMujawar, Sarfraj, H.1 aMulla, Imtiaz, S.1 aKim, K., B.1 aSuryavanshi, Sharad, S. uhttps://library.ncl.res.in/content/dual-functional-lafeo3-perovskites-auto-combustion-and-hydrothermal-methods-gas-sensing-and