First-Principles Study of χ3-Borophene as a Candidate for Gas Sensing and the Removal of Harmful Gases.

The potential application of borophene as a sensing material for gas-sensing devices is investigated in this work. We utilize density functional theory (DFT) to systematically study the adsorption mechanism and sensing performance of χ3-borophene to search for high-sensitivity sensors for minor pollutant gases. We compare the results to those for two Pmmn borophenes. The first-principles calculations are used to analyze the sensing performance of the three different borophenes (2 Pmmn borophene, 8 Pmmn borophene, and χ3-borophene) on five leading harmful gases (CO, NH3, SO2, H2S, and NO2). The adsorption configuration, adsorption energy, and electronic properties of χ3-borophene are investigated. Our results indicate that the mechanism of adsorption on χ3-borophene is chemisorption for NO2 and physisorption for SO2 and H2S. The mode of adsorption of CO and NH3 on χ3-borophene can be both physisorption and chemisorption, depending on the initially selected sites. Analyses of the charge transfer and density of states show that χ3-borophene is selective toward the adsorption of harmful gases and that N and O atoms form covalent bonds when chemisorbed on the surface of χ3-borophene. An interesting phenomenon is that when 8 Pmmn borophene adsorbs SO2, the gas molecules are dismembered and strongly adsorb on the surface of 8 Pmmn borophene, which provides a way of generating O2 while adsorbing harmful substances. Overall, the results of this work demonstrate the potential applications of borophene as a sensing material for harmful gas sensing or removal.

Arsenene as a promising sensor for the detection of H2S: a first-principles study.

To explore the feasibility of arsenene in detecting H2S gas, we employ the density-functional theory to investigate the geometry, electronic structure and magnetic properties of defected and doped arsenene. Point defects do not appreciably improve the sensing performance of arsenene due to small adsorption energies and charge transfer. The doping of transition metals (Ti, V, Cr, Mn, Co and Ni) introduces magnetic moments and narrows the band gap of arsenene. Transition metal (TM) dopants can enhance the interaction between H2S and a modified arsenene substrate. Adsorption energies and charge transfers increase significantly, and the adsorption converts to chemisorption. After adsorption, the Ti and Cr-doped system's band gap change is twice that of the pristine and defective arsenene. The adsorption of H2S changes the system properties of two TM-doped arsenenes: Ti-doped arsenene transforms from semiconductor to half-metal, and Ni-doped arsenene transforms from half-metal to conductor. Electrical signals can be observed in this process to detect H2S molecules. Our calculations show that doping improves the detecting performance of arsenene to H2S molecules more efficiently than defects. Our results indicate that arsenene has a promising future in developing H2S gas sensors.

Successful treatment of a case with NUT midline carcinoma in the larynx and review of the literature.

In this report, we gave the first case of successful treatment for laryngeal NMC, which is exceedingly rare with dismal prognosis. intensity-modulated radiation therapy accompanied by traditional Chinese medicine was administrated for the young woman, instead of radical resection, and she got continuous remission for more than 2 years, with no recurrence detected.