First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation

• Published in: Journal of physical chemistry. C Vol. 117; no. 33; pp. 17319 - 17326
• Main Authors: Lin, Sen, Ye, Xinxin, Johnson, Ryan S, Guo, Hua
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 22.08.2013
• Subjects: Catalytic methods; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Materials science; Methods of nanofabrication; Physics; Vacancies; Atomic position; Nanosheet; Catalysts; Strong interactions; Digital simulation; Doping; Palladium; Computerized simulation; Cobalt; Boron; Electronic structure; Hexagonal crystals; Oxidation; Catalysis; Catalyst activity
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp4055445

By means of first-principles computation, metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) doped hexagonal boron nitride nanosheets (h-BNNSs) have been systematically investigated. The strong interaction between the metal atoms and defect sites in h-BNNS, such as the boron vacancy and nitrogen edge, suggests that metal doped h-BN nanosheets (M-BNNSs) should be stable under high temperatures. The catalytic activity of Co doped h-BNNS is also investigated by using CO oxidation as a probe, and the calculated low barrier suggests that the Co-BNNS is a viable catalyst for CO oxidation. Based on electronic structure analysis, the catalytic capacity of Co-BNNS is attributed to the strong mixing between the cobalt 3d orbitals and oxygen 2p orbitals, which activates the adsorbed molecular or atomic oxygen.