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In this work, the adsorption of formaldehyde  (H 2 CO)  on the surface of transition metal-doped silicon carbide nanotubes ( TM-SiCNTs ;  TM = Fe ,  Ni ,  Cr  and  Zn ) were scrutinised by using M06-L meta-generalised gradient approximation (m-GGA) exchange–correlation functional. Two types of  TM Si –SiCNTs  and  TM C –SiCNTs  doped nanostructures were found on the potential energy surfaces. The obtained results indicate that the  TM Si –SiCNTs  are more stable than  TM C –SiCNTs . The adsorption energies of  H 2 CO  on the  TM  doped  SiCNTs  are computed to be in the range of −0.55 to −2.52 eV. The sequence of  H 2 CO  adsorption energies on the metal-doped silicon carbide nanotubes are  H 2 CO-Cr C -SiCNT  &gt;  H 2 CO-Fe C -SiCNT  &gt;  H 2 CO-Fe Si -SiCNT  &gt;  H 2 CO-Cr Si -SiCNT  &gt;  H 2 CO-Ni C -SiCNT &gt; H 2 CO-Zn C -SiCNT &gt; H 2 CO-Ni Si -SiCNT &gt; H 2 CO-Zn Si -SiCNT . In comparison with the pure  SiCNT , the HOMO–LUMO gap decreases and electrical conductance increases. The change in the HOMO–LUMO gap of  Ni C -SiCNT  is predicted to be greater than those of others. Therefore, the  Ni C -SiCNT  is predicted to be more sensitive than other metal-doped  NTs  to H 2 CO gas. These results give new insights into the applications of  TM-SiCNTs  materials in H 2 CO gas sensing.

Adsorption performance of TM doped (TM = Fe, Ni, Cr and Zn) silicon carbide nanotubes towards formaldehyde: a DFT-M06-L study