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Theory-Guided Innovation of Noncarbon Two-Dimensional Nanomaterials

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Technical Report,14 Feb 2012,14 Feb 2016

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University of Puerto Rico at Rio Piedras San Juan Puerto Rico

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By means of comprehensive and systematic DFT computations, we computationally designed novel 2D nanomaterials with unique structures and exceptional properties, such as Be5C2 monolayers with quasi-planaer pentacoordinate carbon, FeB6 monolayers hypercoordinate transition metal, semiconducting Group 15 monolayers, bismuth iodide monolayers, PdS2 monolayers with unprecedented structure as other transition-metal disulfides, Pentagonal B2C Monolayer, and examined their potential applications of 2D materials in nanoelectronics and mechanics, and identified promising materials as lithium ion battery electrodes, anchoring materials for lithium-sulfur batteries, and nanocatalysts for oxygen reduction reaction in fuel cells. By joint efforts of theoretical and experimental studies, we have developed a convenient chemical approach to etch hexagonal boron nitride monolayers to achieve holes with defined shapes and edges, also observed and carefully analyzed the Moir Profiles from van der Waals superstructures of boron nitride nanosheets. Moreover, we also proposed a new strategy to efficiently and effectively design and screen carbonyl-containing polycyclic aromatic hydrocarbons as cathode materials, and experimentally confirmed its validity.

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