Metal–organic framework as an efficient filter for the removal of heavy metal cations in water
Literature Information
Zonglin Gu, Wei Song, Zaixing Yang
Heavy metal ions from water and wastewater are non-biodegradable and tend to accumulate in the soil and living organisms, polluting the environment and causing serious health hazards in humans. Therefore, effective treatment of heavy metal ions in aqueous media is critical for public health and environmental sustainability. In this paper, we employ molecular dynamics simulations to investigate the removal efficiency of heavy metal cations (Cd2+, Hg2+, and Pb2+) by a zirconium phosphonate based metal–organic framework (MOF) filter and also to explore its underlying molecular mechanism. Our results show that the inherently porous MOF filter shows a superior efficiency (>95%) in the removal of heavy metal cations under a wide range of pressures (50 to 350 MPa). This superior efficiency is achieved by absorption and blockage of these cations within MOF filters via two distinct binding patterns, “loose mode” with water molecules as a mediator, and ‘‘tight mode’’ without any mediating molecules. These findings provide new insight for applying the MOF nanopores as potential filters in the removal of hazardous heavy metal cations in the environment.
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Physical Chemistry Chemical Physics

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.














