شماره ركورد كنفرانس :
3834
عنوان مقاله :
ADSORPTION OF HYDROGEN SULFIDE UPON C1–3-DOPED STONE–WALES DEFECTIVE BORON NITRIDE NANOTUBES: A DFT STUDY
پديدآورندگان :
Roohi Hossein hroohi@guilan.ac.ir Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran; , Maleki Layla Maleky_ph@yahoo.com Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran;
كليدواژه :
Hydrogen sulfide , Adsorption , C1 , 3 , doped SW , BNNTs
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Adsorption of hydrogen sulfide (H2S) onto C1–3-doped Stone–Wales defective boron nitride nanotubes is investigated at ONIOM (M06-2X/6- 31++G(d,p):M06-2X/STO-6G) levels. It is found that the molecule is physically/chemically adsorbed on the surface of the tube. The chemisorption energy of H2S molecule on some of C1-3-doped SW-BNNTs are estimated to be (-6.99, -7.20, -7.56, and -6.82) kcal mol- 1. It is expected that the present results will provide a useful guide to develop the novel C-doped BNNTs based sensors for the detection toxic H2S molecules.
