Enhanced role of Al or Ga-doped graphene on the adsorption and dissociation of N2O under electric field

Literature Information

Publication Date 2011-06-09
DOI 10.1039/C1CP20694J
Impact Factor 3.676
Authors

Yong-an Lv, Gui-lin Zhuang, Jian-guo Wang, Ya-bo Jia, Qin Xie


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Abstract

To find an effective strategy for the capture and decomposition of nitrous oxide (N2O) is very important in order to protect the ozone layer and control the effects of global warming. Based on first-principles calculations, such a strategy is proposed by the systemic study of N2O interaction with pristine and Al (or Ga)-doped graphene, and N2O dissociation on the surface of Al (or Ga)-doped graphene in an applied electric field. The calculated adsorption energy value shows the N2O molecule more firmly adsorbs on the surface of Al (or Ga)-doped graphene than that of pristine graphene, deriving from a stronger covalent bond between the N2O molecule and the Al (or Ga) atom. Furthermore, our study suggests that N2O molecules can be easily decomposed to N2 and O2 with the appropriate electric field, which reveals that Al-doped graphene may be a new candidate for control of N2O.

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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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