Effects of O-deficiency on the interaction between rutile and Arg: A density functional theory study

Abstract

Density functional theory (DFT) was used to investigate the adsorption of arginine (Arg) on three types of rutile (110) surface [R(110)], i.e., a pristine R(110), an R(110) with two kinds of oxygen deficiency, and an R(110) with an adsorbed water layer. The most stable adsorption configuration on pristine R(110) was identified when the aliphatic straight chain of Arg was parallel to the surface. The hindering effect of in-plane oxygen deficiency is larger than that of bridging oxygen deficiency on the interactions between Arg and R(110). The water layer hinders the Arg adsorption on R(110). These results deepened our understanding of the interfacial interactions between Arg and R(110), and would guide the design and development of tailored biomaterials at the electronic level.