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

Elnabawy, Ahmed O.; Rangarajan, Srinivas; Mavrikakis, Manos

doi:10.1016/j.jcat.2014.12.018

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

Journal Article · Fri Jun 05 00:00:00 EDT 2015 · Journal of Catalysis

DOI:https://doi.org/10.1016/j.jcat.2014.12.018· OSTI ID:1397257

Elnabawy, Ahmed O. ^[1]; Rangarajan, Srinivas ^[1]; Mavrikakis, Manos ^[1]

Univ. of Wisconsin-Madison, Madison, WI (United States)

Computational chemistry, especially density functional theory, has experienced a remarkable growth in terms of application over the last few decades. This is attributed to the improvements in theory and computing infrastructure that enable the analysis of systems of unprecedented size and detail at an affordable computational expense. In this perspective, we discuss recent progress and current challenges facing electronic structure theory in the context of heterogeneous catalysis. We specifically 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 NO_x reduction. Furthermore, we then 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.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-05ER15731

OSTI ID:: 1397257

Alternate ID(s):: OSTI ID: 1244561

Journal Information:: Journal of Catalysis, Vol. 328, Issue C; ISSN 0021-9517

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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