The development of robust and efficient electrode materials is priority area in the battery research to realize large capacity, high stability, and hasty carrier mobility. In this study, first principles investigations are carried out to evaluate potential of SrRuO3 as anode material for use in rechargeable monovalent and multivalent ion batteries including Li ion batteries (LIBs), Na ion batteries (NIBs), Mg ion batteries (MIBs), Ca ion batteries (CIBs), potassium ion batteries (KIBs) and Zn ion batteries (ZIBs). The optimal anodic properties of the material are systematically examined, focusing on its structural properties, electronic characteristics, diffusion barriers, storage capabilities, and studies on adsorption sites. The layered structure of the material appeared to accommodate several atoms of different metal during charge / discharge cycles. The exothermic interactions of Li, Na, Mg, Ca, K, and Zn with the host SrRuO3 show their appropriateness for the intercalation process in the batteries. The storage capacity for the LIB, NIB, MIB, CIB, KIB, and ZIB is calculated as 1211 mAhg−1, 990 mAhg−1, 2201 mAhg−1, 1100 mAhg−1, 770 mAhg−1 and 1516 mAhg−1, respectively. The respective values of open circuit voltage are determined as 0.48 V, 0.94 V, 1.3 V, 1.15 V, 0.7 V and 1.17 V for LIB, NIB, KIB, MIB, CIB and ZIB. The minimal diffusion barrier calculated for active ion migration of Li (0.38 eV), Na (0.18 eV), K (0.35 eV), Mg (0.81 eV), Ca (0.86 eV) and Zn (0.92 eV) in the host material indicate excellent transport character for the batteries. The low values of volume expansion (%) of the host material calculated as 1.29 %, 30 %, 25 %, 5 %, 12 % and 7 % for LIB, MIB, KIB, NIB, CIB and ZIB respectively, point to good cyclic stability. Furthermore, non-equilibrium Greens function approach was employed to examine electron transport characteristics involved in solid electrolyte interphase (SEI) formation. The findings of the study predict the excellent anodic performance of SrRuO3 for multivalent ion batteries.
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