Speaker
Description
Water polluted by lead (Pb) produces health problems. At high levels of exposure to lead the brain and central nervous system can be severely damaged. Lead in human being can produce coma, convulsions and even death. Currently, pollution is an important global problem that have motivated several groups to develop experimental and theoretical investigation using different methods for removing contaminants. Adsorption is a suitable process that can be used to remove dangerous contaminants such as heavy metals like Pb. One of the Pb compounds found in water is lead hydroxide, Pb(OH)2. On the other hand, strontium titanate (SrTiO3) is a perovskite type material with good chemical stability and catalytic properties. This study focuses on the adsorption of lead species (Pb(OH)2 and PbOH) on SrTiO3(111) surface. Calculations were performed using the PWscf code of the quantum ESPRESSO package. The adsorption energy was calculated at different high symmetry sites founding strong interaction with the surface for the PbOH. This is useful for PbOH removal from water. Structural and electronic properties of selected systems are reported and compared with those encountered in the literature. The understanding of the adsorption mechanism may help to propose systems to fabricate improved sensor devices that may guide scientist to more efficient pollutant removal.
This work was supported by
CONAHCYT Investigador por México position. CONAHCYT postdoctoral research.
The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Yoltla/Miztli/Xiuhcoatl at LSVP UAM-Iztapalapa/
DGTIC UNAM/CGSTIC CINVESTAV project 37-2023.
Reference
A. L. Wani, A. Ara, J. A. Usmani. Lead toxicity: a review. Interdiscip Toxicol. 2015; Vol. 8(2): 55–64. doi: 10.1515/intox-2015-0009
| Keywords | Lead species, water pollution, strontium titanate, adsorption, DFT |
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| Author approval | I confirm |
| Author will attend | I confirm |