Surface specific adsorption of glucose to ZnO

Literature Information

Publication Date 2023-02-15
DOI 10.1039/D2CP05749B
Impact Factor 3.676
Authors

Sasthi Charan Mandal, Jaydeb Chakrabarti


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Abstract

ZnO is bio-safe and hence, may be a potential candidate for direct use as a glucose sensor. This requires an understanding of the interaction of glucose with four common surfaces, (100), (110), (0001) and (000) of ZnO. We carry out molecular dynamics (MD) simulations enhanced by umbrella sampling of a glucose molecule in a solvent over a hydrated ZnO slab. The slab is obtained by quantum mechanical optimization. We observe that hydration layers formed above the surfaces affect the approach of glucose to the surfaces. Potential of mean force (PMF) calculations show that the (100) surface shows the strongest adsorption of adsorption free energy −6.81 kJ mol−1 towards glucose. Thus, we offer a theoretical understanding on the interactions at the nano–bio junction of glucose and ZnO surfaces. Our study suggests that the (100) surface may be used to fabricate a direct glucose sensor.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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