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Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

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Abstract

Two-dimensional transition metal carbides and nitrides (MXenes) have made a significant impact on sustainable energy research in the fields of energy storage and conversion. Unlike short-term energy storage strategies (e.g. batteries and supercapacitors), catalytic conversion of simple molecules to value-added chemicals using renewable energy represents a more long-term solution to the world's energy crisis. Significant advances in density functional theory and low-cost computing in the past decade have enabled the generation of reliable materials data from fundamental physics equations. The paradigm shift towards theory-guided materials design is expected to enhance the catalyst discovery and development process by providing rational guidance to screen viable MXene catalysts more rapidly than an experimental-only approach. In this review, we aim to provide a critical appraisal of the latest theoretical and experimental work on MXenes in the fields of electro- and photocatalytic energy conversion, including relevant reactions involving hydrogen, oxygen, carbon dioxide and nitrogen molecules. In the process, we will also be pointing out current limitations in theoretical models, existing scientific gaps and future research directions for this field.

Graphical abstract: Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

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Publication details

The article was received on 20 Feb 2019, accepted on 03 Apr 2019 and first published on 03 Apr 2019


Article type: Review Article
DOI: 10.1039/C9NH00100J
Citation: Nanoscale Horiz., 2019, Advance Article

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    Theory-guided materials design: two-dimensional MXenes in electro- and photocatalysis

    A. D. Handoko, S. N. Steinmann and Z. W. Seh, Nanoscale Horiz., 2019, Advance Article , DOI: 10.1039/C9NH00100J

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