Adsorption of hydrogen and hydrogen–containing gases on Pd– and Ag–single atoms doped on anatase TiO2 (1 0 1) surfaces and their sensing performance

The Pd– and Ag–doped anatase TiO2 (1 0 1) surfaces were investigated and the binding energies of single atom of Pd (−2.15 eV) and Ag (−2.38 eV) on the anatase (1 0 1) surfaces, respectively denoted as Pd/TiO2 and Ag/TiO2, were obtained. Binding sites for Pd and Ag atoms toward the TiO2 surface atoms are three atoms (Ti5C and two O2C atoms) and two O2C atoms of the TiO2 (1 0 1) surface, respectively. Due to adsorptions of H2 and...