Account of chemical bonding and enhanced reactivity of vanadium-doped rhodium clusters toward C–H activation: a DFT investigation

Literature Information

Publication Date 2019-04-30
DOI 10.1039/C9CP00444K
Impact Factor 3.676
Authors

Turbasu Sengupta, Jin Suk Chung, Sung Gu Kang


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Abstract

Herein, the chemical bonding of both pristine rhodium (Rhn, 2 ≤ n ≤ 9) and mono-vanadium-doped rhodium (RhmV, 1 ≤ m ≤ 8) clusters was understood by density functional theory. The calculated results provided conclusive evidence that a single vanadium dopant thermodynamically stabilized the rhodium clusters by increasing the interatomic bond orders and henceforth the binding energy. Moreover, an in-depth account of the high bond order of RhmV clusters was presented by analyzing the intracluster bonding orbitals and the orbital composition. In addition, the reaction mechanism and thermodynamic parameters of C–H activation processes on both types of clusters were thoroughly investigated, and the results were compared. This comparison revealed that in addition to thermodynamic stabilization, the vanadium dopant enhanced the reactivity of the cluster toward C–H activation by reducing the activation barrier and endothermicity to a reasonable extent. Thus, the obtained results provide an insight into the structure and bonding of both types of inorganic clusters (Rhn and RhmV) and reveal the potential application of vanadium as a dopant for the enhancement of both stability and catalytic properties of rhodium clusters.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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