Key Takeaways & Executive Findings
- •• CO2 adsorption is more energetically favorable on the β-C2S(111) surface than on the β-C2S(100) surface, with adsorption energies of –0.647 eV and –0.423 eV, respectively. • H2O adsorption on β-C2S(111) is significantly stronger than CO2 adsorption (–1.588 eV vs. –0.647 eV), indicating that hydration occurs preferentially before carbonation. • Electronic structure analyses reveal that Ca and O sites on the β-C2S(111) surface exhibit higher chemical reactivity for CO2 adsorption, as evidenced by changes in valence electron counts. • The findings provide a theoretical basis for designing cementitious materials with enhanced CO2 capture and storage capabilities, contributing to carbon sequestration strategies.
Abstract
Understanding the differences in CO2 adsorption in cementitious material is critical in mitigating the carbon footprint of the construction industry. This study chose the most common β-C2S phase in the industry as the cementitious material, selecting the β-C2S(111) and β-C2S(100) surfaces for CO2 adsorption. First-principles calculations were employed to systematically compare the CO2 adsorption behaviors on both surfaces focusing on adsorption energy, adsorption configurations, and surface reconstruction. The comparison of CO2 and H2O adsorption behaviors on the β-C2S(111) surface was also conducted to shed light on the influence of CO2 on cement hydration. The adsorption energies of CO2 on the β-C2S(111) and β-C2S(100) surfaces were determined as –0.647 and –0.423 eV, respectively, suggesting that CO2 adsorption is more energetically favorable on the β-C2S(111) surface than on the β-C2S(100) surface. The adsorption energy of H2O on the β-C2S(111) surface was –1.588 eV, which is 0.941 eV more negative than that of CO2, implying that β-C2S tends to become hydrated before reacting with CO2. Bader charges, charge density differences, and the partial density of states were applied to characterize the electronic properties of CO2 and H2O molecules and those of the surface atoms. The initial Ca/O sites on the β-C2S(111) surface exhibited higher chemical reactivity due to the greater change in the average number of valence electrons in the CO2 adsorption. Specifically, after CO2 adsorption, the average number of valence electrons for both the Ca and O atoms increased by 0.002 on the β-C2S(111) surface, while both decreased by 0.001 on the β-C2S(100) surface. In addition, due to the lower valence electron number of O atoms, the chemical reactivity of O atoms on the β-C2S(111) surface after H2O adsorption was higher than the case of CO2 adsorption, which favors the occurrence of further reactions. Overall, this work assessed the adsorption capacity of the β-C2S surface for CO2 molecules, offering a strong theoretical foundation for the design of novel cementitious materials for CO2 capture and storage.
1. Introduction
Rapid industrialization has led to significant improvements in the living standards of human beings. However, this progress has also introduced new environmental challenges, such as the emission of greenhouse gases [1–2]. Carbon dioxide (CO2) is recognized as a major greenhouse gas [3]; according to statistical reports, the global average atmospheric carbon dioxide concentration in 2022 reached 417.2 ppm [4–6], over 50% higher than the pre-industrial level of approximately 278 ppm [7–8]. Excessive CO2 emissions not only adversely affect agricultural production [9–10] but also lead to human health problems, such as kidney and cardiovascular diseases [11–12]. Therefore, controlling and reducing atmospheric CO2 concentrations has become a major environmental challenge [13–15].
Current industrial methods for regulating and reducing atmospheric CO2 concentrations include enhancing energy efficiency [16–17], using renewable energy [18–19], and promoting carbon capture and storage (CCS) technology [20–21]. Enhancing energy efficiency entails reducing energy consumption by optimizing production processes [22]. However, this may lead to an economic rebound effect [23–24]. Using renewable energy involves reducing fossil fuel dependence by utilizing sources such as wind and solar power [25], but the availability of these energy sources can be significantly affected by climate change [26–27]. CCS is considered a pivotal technology in reducing CO2 concentrations while sustaining global energy demands [28–29]. It plays an essential role in achieving long-term environmental sustainability and carbon neutrality goals [30].
The demand for cement, the most commonly used building material, is constantly increasing [31–33]. Global annual cement production is estimated to increase from about 2.54 billion tons in 2006 to approximately 3.68–4.38 billion tons by 2050 [34]. However, the process of cement production consumes a large amount of energy [35–36]. Specifically, the production of 1 t of cement...
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Chongchong Qi, Zirou Liu, Dino Spagnoli, Danial Jahed Armaghani, Xinhang Xu (2025). CO2 adsorption behaviour on β-C2S(111) and (100) surfaces: Implications for carbon sequestration in cementitious materials. Int. Journal of Minerals, Metallurgy and Materials (矿物冶金与材料学报). https://doi.org/10.1007/s12613-024-3039-9
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Frequently Asked Questions
What is the main objective of this study?
The study aims to compare CO2 adsorption behaviors on the β-C2S(111) and β-C2S(100) surfaces using first-principles calculations, to understand the adsorption mechanisms and provide a theoretical basis for designing cementitious materials for CO2 capture and storage.
Which surfaces of β-C2S were investigated?
The β-C2S(111) and β-C2S(100) surfaces were selected for CO2 adsorption analysis, as they are common surfaces in cementitious materials.
What were the adsorption energies of CO2 on the two surfaces?
The adsorption energies of CO2 on the β-C2S(111) and β-C2S(100) surfaces were –0.647 eV and –0.423 eV, respectively, indicating that CO2 adsorption is more favorable on the (111) surface.
How does H2O adsorption compare to CO2 adsorption on β-C2S(111)?
H2O adsorption on β-C2S(111) has an adsorption energy of –1.588 eV, which is 0.941 eV more negative than that of CO2, suggesting that β-C2S tends to hydrate before reacting with CO2.
What are the implications of this study for carbon sequestration?
The findings provide insights into the adsorption capacity of β-C2S surfaces for CO2, which can guide the development of novel cementitious materials with enhanced CO2 capture and storage capabilities, contributing to carbon sequestration efforts.
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