The adsorption of CO and NO on (8,0) SWCNT decorated with transition metals: A DFT study as a possible gas sensor

PATRIGNANI, MAURO; JUAN, JULIÁN; NAGEL, OSCAR; REIMERS, WALTER; LUNA, ROMINA; JASEN, PAULA V.

POWDER TECHNOLOGY

ELSEVIER SCIENCE SA

Lugar: Amsterdam; Año: 2024 vol. 438

0032-5910

The adsorption andsensing capabilities of CO and NO on pristine and metal-decorated (8,0) SWCNTwere analyzed by DFT. Both gases cause a slight deformation of the nanotubecurvature in the direction of molecular adsorption. The molecule´s adsorptionand sensing performance are enhanced with the transition metal (Sc, Cr, Fe, andNi) decoration on SWCNT. Decorated nanotubes are suitable for high-temperaturesensors. According to relative energies for NO, the operational range is900-1200 K. For CO/Cr- and Sc-SWCNT between 100 and 200 K and close to 550 K inthe cases of decoration with Fe and Ni. From the recovery time analysis, themetal-decorated materials exhibit better performance at high temperatures andlow pressures for NO compared to CO. Changes in magnetic moment suggest thatCr-decorated SWCNT could serve as a magnetic sensor for both molecules.@font-face{font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;mso-font-charset:0;mso-generic-font-family:roman;mso-font-pitch:variable;mso-font-signature:-536870145 1107305727 0 0 415 0;}@font-face{font-family:Calibri;panose-1:2 15 5 2 2 2 4 3 2 4;mso-font-charset:0;mso-generic-font-family:swiss;mso-font-pitch:variable;mso-font-signature:-536859905 -1073732485 9 0 511 0;}p.MsoNormal, li.MsoNormal, div.MsoNormal{mso-style-unhide:no;mso-style-qformat:yes;mso-style-parent:"";margin-top:0cm;margin-right:0cm;margin-bottom:8.0pt;margin-left:0cm;line-height:107%;mso-pagination:widow-orphan;mso-hyphenate:none;font-size:11.0pt;font-family:"Calibri",sans-serif;mso-ascii-font-family:Calibri;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:Calibri;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;mso-ansi-language:ES-AR;}.MsoChpDefault{mso-style-type:export-only;mso-default-props:yes;font-family:"Calibri",sans-serif;mso-ascii-font-family:Calibri;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:Calibri;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;}div.WordSection1{page:WordSection1;}