Study of the interaction of formic acid, formaldehyde and formamide with the bulk terminated (1 × 1) and reconstructed (2 × 1) surfaces of rutile TiO2(011)

► The interaction of HCHO, NH2CHO and HCOOH with TiO2 (011) (1 × 1) and (2 × 1) surfaces is studied by DFT. ► On the (1 × 1) surface strong bridging adsorptions are seen for HCOOH and NH2CHO. ► On the (2 × 1) a marked decrease in binding with weak monodentate structures is seen. ► The position of surface O in the (2 × 1) forces longer TiOadsorbate bonds resulting in weak adsorption energy.