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Computational discovery and design of nanocatalysts for high efficiency electrochemical reactions

Authors
  • He, Tianwei
Publication Date
Jan 01, 2020
Source
Queensland University of Technology ePrints Archive
Keywords
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Abstract

This thesis reports a computational discovery and design of highly efficient electrocatalysts for various of electrochemical reactions. The method is based on the Density Functional Theory (DFT) by using Vienna ab initio simulation package (VASP). This project is a step forward in developing the low-cost, high activity, selectivity, stability and scalability for the electrochemical reactions, which could make a contribution to the global-scale green energy system for a clean and sustainable energy future.

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