The Ti4 cluster activates water dissociation on defective graphene

Literature Information

Publication Date 2014-01-27
DOI 10.1039/C3CP55503H
Impact Factor 3.676
Authors

Meng Miao, Hui Shi, Qi Wang, Yingchun Liu


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Abstract

Activation of the Ti4 cluster on defective graphene for water adsorption and dissociation was investigated via density functional theory. Both the vacancy and the Ti cluster can promote the water dissociation reaction. The vacancy can efficiently enhance the adsorption of Ti atoms to stabilize the cluster. However, compared to the role of the vacancy, the cluster plays a more important role in activating water dissociation. A single water molecule and a second one can almost freely dissociate with (or without) a low barrier on the Ti4 cluster, the barriers are substantially lower than that on a single Ti atom. The Ti4 cluster decorated graphene is a promising candidate for activation of the dissociation of water molecules.

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Source Journal

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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