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CHAPTER 12

Theoretical Insights into Metal Nanocatalysts

Over the past few decades, advances in methodology, software and the power of supercomputers have made computational approaches capable of providing qualitative, and in many cases quantitative, insights into catalysis. This chapter reports theoretical studies on supported and unsupported metal nanocatalysts. It is demonstrated that theory plays a very important role, not only in helping to pinpoint the reaction mechanism and active sites of working catalysts, but also to in providing guidance for developing new advanced catalysts.

Print publication date: 24 Jun 2014
Copyright year: 2014
Print ISBN: 978-1-78262-033-4
PDF eISBN: 978-1-78262-103-4
ePub eISBN: 978-1-78262-184-3
From the book series:
Catalysis Series