Strong bases behave as weak bases in nanoscale chemical environments: implication in humidity-swing CO2 air capture

Literature Information

Publication Date 2021-06-10
DOI 10.1039/D1CP01121A
Impact Factor 3.676
Authors

Yingying Han, Liangliang Zhu, Yutong Yao, Xiaoyang Shi, Yayun Zhang, Hang Xiao, Xi Chen


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Abstract

Hydration of ions/molecules in nanometer-sized clusters or nanoscopic pores is ubiquitous and plays a key role in many chemical and physical systems. In this work, guanidine–H2O reactions with n = 1–8 water molecules were systematically studied by ab initio methods. The result suggests that the reduced availability of water molecules greatly inhibits the strong base guanidine from producing OH−. That is, guanidine exhibits the behavior of a weak bases in low-humidity nanoscale environments. Intriguingly, this effect is not limited to guanidine but could be applied to other strong bases. Furthermore, we demonstrate that the direction of guanidine–CO2 reactions can be controlled by changing the number of water molecules present, which in turn responds to the humidity change in air. These findings not only shed some light on unconventional chemical reactions of strong bases in atmospheric clusters and on solid porous surfaces, but also provide insights into the development of guanidine-based CO2 air-capture sorbents.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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