First-Principles Approaches to Understanding Heterogeneous Catalysis

FIRST-PRINCIPLES APPROACHES TO UNDERSTANDING HETEROGENEOUS CATALYSIS 

In this chapter, we give a brief overview of some of the key concepts that enter into constmcting a DFT calculation, and then provide examples of the application of modem DFT calculations to adsorption and reaction at model particles and surfaces. 

Heterogeneous Catalysis at Nanoscale for Energy Applications, First Edition. Edited by Franklin (Feng) Tao, William F. Schneider, and Prashant V. Kamat. 2015 John Wiley Sons, Inc. Published 2015 by John Wiley Sons, Inc. 

We focus on palladium (Pd) as a catalytic material and describe models of its structure and interactions with species relevant to environmental remediation of nitrate-a common water pollutant [9-11]. 

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