Understanding and modulating the interaction between various reactive molecules and oxygen carners are the key issue to achieve process intensification of chemical looping technology. C1 chemical molecules play an im-portant role in many reactions involved with chemical looping processes. However, up to now, there is still a lack of systematic and in-depth understanding of the adsorption mechanism of C1 molecules on the surface of oxygen carriers (OCs). In this work, the intrinsic interaction between a series of C1 molecules composed of CH4, CO, CO2, CH3OH, HCHO and HCOOH and surface of NiO OCs in the chemical looping process have been stud-ied using density functional theory calculations. Various adsorption configurations of C1 molecules and also dif-ferent adsorption sites of NiO have been considered. The structural features of stable configuration of C1 molecules on the surface of NiO OCs have been obtained. Further, the interacted sites, types and strengths of C1 molecules on the surface of NiO have been directly pictured by the independent gradient model methods.Also, the nature of the interaction between C1 molecule and NiO surface has been investigated with the aid of en-ergy decomDosition analysis from a auantitative view.