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The release of CO₂ into the atmosphere has become a primary issue nowadays. Recently, researchers found Metal-Organic Frameworks M-CPO-27 (M = Mg, Co, Ni, and Zn) to be revolutionary for CO₂ adsorption due to the presence of open metal sites enhancing CO₂ binding and leading to higher capacity. This study aims to select the best metal center for CPO-27 with the high performance of CO₂ adsorption by screening metal centers using simulation as a preliminary selection method. Then, the different metal centers were synthesized using the solvothermal process for validation. The synthesis of MOFs is confirmed through PXRD and FTIR analysis. Subsequently, by using simulation and experimental methods, it is discovered that Ni-CPO-27 gives the best performance compared with magnesium, zinc, and cobalt metal centers. The CO₂ adsorption capacity of synthesized Ni-CPO-27 is 5.6 mmol/g, which is almost 20% higher than other MOFs. In conclusion, the prospective outcome of changing the metal from Mg-CPO-27 to Ni-CPO-27 would be advantageous in this investigation owing to its excellent performance in capturing CO₂.