title: Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal-Air Batteries.
abstract: Oxygen reduction reaction/oxygen evolution reaction (ORR/OER) catalytic activities of p-orbital heteroatom-doped carbon nanomaterials are demonstrated to correlate to the combination of the electron affinity and electronegativity of doping elements, which serves as an activity descriptor for the entire family of p-block element dopants. Such a descriptor has predictive power and enables effective design of new bifunctional catalysts with enhanced ORR/OER activities.
authors.affiliation: Department of Materials Science and Engineering, Department of Chemistry, University of North Texas, Denton, TX, 76203, USA.
authors.forename: Zhenghang
authors.initials: Z
authors.lastname: Zhao
authors.affiliation: International Research Center for Renewable Energy, State key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, 710049, P. R. China.
authors.forename: Mingtao
authors.initials: M
authors.lastname: Li
authors.affiliation: Department of Materials Science and Engineering, Department of Chemistry, University of North Texas, Denton, TX, 76203, USA.
authors.forename: Lipeng
authors.initials: L
authors.lastname: Zhang
authors.affiliation: Center of Advanced Science and Engineering for Carbon (Case4Carbon), Department of Macromolecular Science and Engineering, Case Western Reserve University, Cleveland, OH, 44106, USA.
authors.forename: Liming
authors.initials: L
authors.lastname: Dai
authors.affiliation: Department of Materials Science and Engineering, Department of Chemistry, University of North Texas, Denton, TX, 76203, USA.|School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi, 710072, P. R. China.
authors.forename: Zhenhai
authors.initials: Z
authors.lastname: Xia
keywords: carbon nanomaterials; catalysis; density functional theory calculations; energy conversion; fuel cells