Experimentally, monolayer CrBr3 features a FM semiconductor state with a wide band gap of 2.87 eV. To examine the impact of spin dynamics on catalytic performance, a study was conducted in which TM single atoms were introduced onto the monolayer CrBr3 structure. The aim of this modification was to investigate the influence of these single atoms on the material's catalytic properties. According to the provided Figure , two adsorption sites (H0 and H1) are considered for TM atoms on the 2 × 2 × 1 supercell of the CrBr3 monolayer. The first site, H0, corresponds to the hollow site located at the center of the honeycombed structure formed by Cr atoms. The second site, H1, represents the hollow site directly above H0. The binding energy (see Figure ) shows that 3d-TM elements exhibit stable adsorption on either the H0 or H1 vacancy, indicating favorable thermodynamic stability. To obtain an optimal ORR catalyst, oxygen adsorption properties indicate that TMs adsorbed at the H0 site have poor ability to oxygen activation, while that on the H1 site has a superior capacity for we selected Ni related catalysts were selected to further explore the relationship between magnetic properties and catalytic activity. Furthermore, it is crucial to determine the kinetic stability of Ni loading on the monolayer Ni1/CrBr3. To assess the mobility of Ni on the Ni1/CrBr3 monolayer, the diffusion barrier is calculated by using CI-NEB method. Furthermore, the most stable site for Ni on the Ni1/CrBr3 monolayer needs to be identified. There are four possible sites (H1, H2, H2 and H4) for Ni on the Ni1/CrBr3 monolayer, as shown in Figure . It is found that that the H1 site relaxed to the Ni2/CrBr3 configuration with the lowest energy after optimization, while the H2 site was unstable. Moreover, the H3 site exhibited lower energy compared to H2 and H4 sites, as presented in Figure .