{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Ta LT"],"funding":["Ministry of Education, Culture, Sports, Science and Technology","National Foundation for Science and Technology Development","Japan International Cooperation Agency","Japan Society for the Promotion of Science"],"pagination":["18279-18287"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9033448"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["11(30)"],"pubmed_abstract":["β<sub>12</sub> borophene has received great attention because of its intriguing mechanical and electronic properties. One of the possible applications of borophene is gas sensing. However, the interaction between common gases and β<sub>12</sub> borophene remains to be clarified. In this work, we study the interactions of β<sub>12</sub> borophene towards five hazardous gases, namely, CO, NO, NH<sub>3</sub>, NO<sub>2</sub>, and CO<sub>2</sub> using various non-empirical van der Waals density functionals and provide an insight into the adsorption behavior of borophene. The adsorption mechanism and molecular vibrations are discussed in great detail. Among the gases considered, CO<sub>2</sub> is physisorbed while other gases are chemically bonded to β<sub>12</sub> borophene. We also demonstrate"],"journal":["RSC advances"],"pubmed_title":["Adsorption of toxic gases on borophene: surface deformation links to chemisorptions."],"pmcid":["PMC9033448"],"funding_grant_id":["103.01-2018.315","JP20H05883","JP20H02569","JP18H01829"],"pubmed_authors":["Hamada I","Ta LT","Morikawa Y","Dinh VA"],"additional_accession":[]},"is_claimable":false,"name":"Adsorption of toxic gases on borophene: surface deformation links to chemisorptions.","description":"β<sub>12</sub> borophene has received great attention because of its intriguing mechanical and electronic properties. One of the possible applications of borophene is gas sensing. However, the interaction between common gases and β<sub>12</sub> borophene remains to be clarified. In this work, we study the interactions of β<sub>12</sub> borophene towards five hazardous gases, namely, CO, NO, NH<sub>3</sub>, NO<sub>2</sub>, and CO<sub>2</sub> using various non-empirical van der Waals density functionals and provide an insight into the adsorption behavior of borophene. The adsorption mechanism and molecular vibrations are discussed in great detail. Among the gases considered, CO<sub>2</sub> is physisorbed while other gases are chemically bonded to β<sub>12</sub> borophene. We also demonstrate","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 May","modification":"2025-04-22T01:40:22.497Z","creation":"2025-04-05T20:06:34.832Z"},"accession":"S-EPMC9033448","cross_references":{"pubmed":["35480898"],"doi":["10.1039/d1ra02738g"]}}