## 1 Introduction
Therefore, the development of a new type of adsorbent is imperative. In recent years, studies have shown that the use of metal-organic frameworks (MOFs) to adsorb and separate carbon dioxide can not only make up for the shortcomings of the above adsorbents, but also feature the advantages of high selectivity and being non-polluting. The MOF is an organic-inorganic hybrid material with intramolecular pores formed by the self-assembly of organic ligands and inorganic metal ions or clusters by coordination bonds [13]. Compared with common adsorbents, MOFs exhibit many advantages such as various structures and properties, large specific surface area, high porosity, and structural control. Therefore, they are widely used in gas adsorption [11] and separation [14; 15; 16; 17; 18; 19], as well as general materials in processes including storage [20], optics [21], catalysis [22; 23; 24; 25], and drug delivery [26; 27]. To date, thousands of MOFs have been synthesized, some of which have been utilized in the attempt to capture CO\({}_{2}\) from the air. [PERSON] et al. [28] designed and synthesized 2 incorporated MOFs to study their stability and ability to capture CO\({}_{2}\) from the air. [PERSON] et al. [11] used an amine-functionalized MOF and an ultra-microporous MOF to capture CO\({}_{2}\) directly from the air, and further investigated the performance of CO\({}_{2}\) capture and the reproducibility of MOFs under humid conditions. [PERSON] et al. [29] synthesized an isomorphic MOF SIFSIX-3-Cu with uniform adsorption sites for capturing CO\({}_{2}\) from the air. Since CO\({}_{2}\) capture from the air has a very high selectivity of MOF, when the traditional approach is used to screen MOFs for the best-performing candidates, it not only consumes a great deal of manpower and material resources, but also has an extended study period and causes pollution to a certain extent. With the continuous advancement and development of computers, molecular simulation is playing an increasingly important role in the field of materials science [30]. Some studies have used high-throughput molecular simulation calculation methods to screen large numbers of MOFs in a database, thereby successfully screening MOFs with high selectivity and high working capacity based on different target performance requirements. For example, [PERSON] et al. adsorbed pure carbon dioxide, nitrogen, and methane using more than 130,000 hypothetical MOFs, and proposed a relationship between structural properties (pore size, volume, and surface area) and chemical functions, as well as evaluation criteria for the separation of carbon dioxide from adsorbents [31]. In the presence of nickel dilution, [PERSON] et al. combined pore size analysis with classical simulation to screen 1163 MOFs as membrane materials for CO2/N2 separation [32]. [PERSON] et al. screened hundreds of thousands of theoretically predicted zeolites and zeolite MOFs and identified a number of potential materials for capturing carbon dioxide [33]. Based on 105 MOFs, [PERSON] et al. proposed the relationship of CO2/N2 adsorption selectivity with porosity and the isosteric heat of adsorption [34]. [PERSON] et al. [35] used advanced machine-learning (ML) algorithms to quickly identify 292,050 hypothetical high-performance MOFs for pure CO2 adsorption (0.15 bar and 1 bar). These screening studies, however, were aimed at capturing high concentrations of CO2. Given that the concentration of CO2 in the atmosphere is comparatively low relative to the concentrations of natural gas and other components, it is undoubtedly a challenge to discover efficient MOF materials that can directly capture CO2 from the air. To date, given that there have been 6013 MOFs reported, finding the appropriate MOFs for a specific system in such a large database is undoubtedly a daunting task.