A computational study on molecular adsorption states of nitrogen on a tungsten tetramer

Literature Information

Publication Date 2008-12-02
DOI 10.1039/B811832A
Impact Factor 3.676
Authors

Wataru Yamaguchi, Junichi Murakami


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Abstract

Molecular adsorption states of a dinitrogen (N2) on a free tungsten tetramer (W4) were investigated in detail by using a density functional theory method. It was found that adsorption states with end-on type geometries are the most energetically favorable for molecular adsorption. In the states, interaction between N2 and W4 is weak, and therefore the electronic structure of N2 is not largely modified from that of a free N2. There exist, however, another type of adsorption state with a W–N–N–W bridge-type binding configuration. In the adsorption state of this type, local N (s, p)–W (d) interactions are fairly stronger than in the end-on-type state, and, as a result of this, the adsorbed N2 is significantly activated. The electronic structure of the bridge-type state explains a single-peaked X-ray photoelectron spectrum, previously observed experimentally for N2 adsorbed on supported tungsten nanoclusters. The N 1s spectrum was found in our previous study of low-temperature N2O formation, and therefore, the bridge-type state is a possible candidate for a reaction precursor to the N2O formation under a mild condition.

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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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