Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe

CATEGORY: HYDROTREATING 
Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe

Type	Journal Article
Author	Ahmed O. Elnabawy
Author	Srinivas Rangarajan
URL	Free Full Text Source:  http://www.sciencedirect.com/science/article/pii/S0021951714003534
Series	Special Issue: The Impact of Haldor Topsøe on Catalysis
Volume	328
Pages	26-35
Publication	Journal of Catalysis
Date	August 2015
Abstract	Computational chemistry, especially density functional theory, has experienced a remarkable growth in terms of application due to improvements in theory and computing infrastructure that enable the analysis of systems of unprecedented size and detail at an affordable computational expense. Authors review recent progress and current challenges facing electronic structure theory in the context of heterogeneous catalysis. They focus on the impact of computational chemistry in elucidating and designing catalytic systems in three topics of interest to Haldor Topsøe – ammonia, synthesis, hydrotreating, and NOx reduction. They discuss the common tools and concepts in computational catalysis that underline these topics and provide a perspective on the challenges and future directions of research in this area of catalysis research.