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  1. No Access

    Article

    A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy

    Electrification to reduce or eliminate greenhouse gas emissions is essential to mitigate climate change. However, a substantial portion of our manufacturing and transportation infrastructure will be difficult ...

    Wendy J. Shaw, Michelle K. Kidder, Simon R. Bare… in Nature Reviews Chemistry (2024)

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    Article

    Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

    Kinetic models based on first principles are becoming common place in heterogeneous catalysis because of their ability to interpret experimental data, identify the rate-controlling step, guide experiments and ...

    Jonathan E. Sutton, Wei Guo, Markos A. Katsoulakis… in Nature Chemistry (2016)

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    Article

    Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

    The facile decomposition of ammonia to produce hydrogen is critical to its use as a hydrogen storage medium in a hydrogen economy, and although ruthenium shows good activity for catalysing this process, its ex...

    Danielle A. Hansgen, Dionisios G. Vlachos, **gguang G. Chen in Nature Chemistry (2010)