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Many nations have pledged to reach carbon neutrality by 2050. Embarking on the decarbonization journey, they posited geological carbon storage (GCS) as a pivotal technology within the carbon capture, utilization, and storage (CCUS) framework. The CCUS chain operates to reduce "hard-to-abate" emissions at key sectors by capturing carbon dioxide (CO 2), reusing it, transporting it, or disposing of it via injection into underground geological formations for permanent storage. Despite the global success of GCS ventures, mainly driven by the oil and gas industry, GCS initiatives are still in their early stages in several developing countries. In Brazil, for instance, a full setup covering precise storage capacity databases, potential CCUS clusters, national regulatory structure, and auxiliary computer-aided engineering is underway. Intended to push the frontier in the latter subject, this paper introduces mathematical models for qualifying underground CO 2 storage sites. Our research explores a family of multivariate functionals endowed with underlying reservoir features and distinct weighting functions, thus envisioning two primary objectives. Firstly, it clarifies non-linear interactions between rock and fluid properties using quality indicators. Secondly, it evaluates geographical regions considering structural traps/caprocks settings. Backed by the Matlab Reservoir Simulation Toolbox (MRST) capabilities, the methodology is a subsidiary resource for identifying suitable injection and storage sites. A case study using the UNISIM-I-D model generated dozens of volumetric quality maps that point to unique potential storage sites. Numerical simulation experiments of injection comparing legacy and novel wells reveal storage surpluses improved by up to 50%. The paper seeks to establish foundational knowledge in GCS efficiency for general underground settings. One expects that these outcomes leverage well-repurposing perspectives and stimulate field appraisal actions to scale up GCS projects both in Brazil and worldwide. • Introduction of a family of mathematical functionals for site qualification. • Trap analysis and supercritical gas injection over a Brazilian offshore reservoir model. • Comparison of storage surplus in theoretically-proposed and legacy well locations. [ABSTRACT FROM AUTHOR]