@article {48258, title = {Functionalized 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 phase}, journal = {Applied Surface Science}, volume = {615}, year = {2023}, month = {APR }, pages = {156299}, type = {Article}, abstract = {

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.

}, keywords = {Adsorption energy, First-principles study, Functionalization, Gas sensing, MBenes}, issn = {0169-4332}, doi = {10.1016/j.apsusc.2022.156299}, author = {Shukla, Aarti and Sharma, Gautam and Krishnamurty, Sailaja} } @article {49052, title = {Unveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation}, journal = {Solid State Communications}, volume = {382}, year = {2024}, month = {APR }, pages = {115459}, type = {Article}, abstract = {

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.

}, keywords = {Density functional theory, Ferrites, Magnetic materials, X-ray diffraction}, issn = {0038-1098}, doi = {10.1016/j.ssc.2024.115459}, author = {Dhaka, Saroj and Shukla, Aarti and Garima and Poonia, Kavita and Kumar, Sudesh} }