The role of computations in catalysis

Research output: Chapter in Book/Report/Conference proceedingBook chapter – Annual report year: 2019Researchpeer-review

Standard

The role of computations in catalysis. / Metiu, Horia; Agarwal, Vishal; Kristoffersen, Henrik H.

Reviews in Computational Chemistry. ed. / Abby L. Parrill; Kenny B. Lipkowitz. Vol. 31 Wiley, 2019. p. 171-198 (Reviews in Computational Chemistry, Vol. 31).

Research output: Chapter in Book/Report/Conference proceedingBook chapter – Annual report year: 2019Researchpeer-review

Harvard

Metiu, H, Agarwal, V & Kristoffersen, HH 2019, The role of computations in catalysis. in AL Parrill & KB Lipkowitz (eds), Reviews in Computational Chemistry. vol. 31, Wiley, Reviews in Computational Chemistry, vol. 31, pp. 171-198. https://doi.org/10.1002/9781119518068.ch4

APA

Metiu, H., Agarwal, V., & Kristoffersen, H. H. (2019). The role of computations in catalysis. In A. L. Parrill, & K. B. Lipkowitz (Eds.), Reviews in Computational Chemistry (Vol. 31, pp. 171-198). Wiley. Reviews in Computational Chemistry, Vol.. 31 https://doi.org/10.1002/9781119518068.ch4

CBE

Metiu H, Agarwal V, Kristoffersen HH. 2019. The role of computations in catalysis. Parrill AL, Lipkowitz KB, editors. In Reviews in Computational Chemistry. Wiley. pp. 171-198. (Reviews in Computational Chemistry, Vol. 31). https://doi.org/10.1002/9781119518068.ch4

MLA

Metiu, Horia, Vishal Agarwal, and Henrik H. Kristoffersen "The role of computations in catalysis". and Parrill, Abby L. Lipkowitz, Kenny B. (editors). Reviews in Computational Chemistry. Chapter 4, Wiley. (Reviews in Computational Chemistry, Vol. 31). 2019, 171-198. https://doi.org/10.1002/9781119518068.ch4

Vancouver

Metiu H, Agarwal V, Kristoffersen HH. The role of computations in catalysis. In Parrill AL, Lipkowitz KB, editors, Reviews in Computational Chemistry. Vol. 31. Wiley. 2019. p. 171-198. (Reviews in Computational Chemistry, Vol. 31). https://doi.org/10.1002/9781119518068.ch4

Author

Metiu, Horia ; Agarwal, Vishal ; Kristoffersen, Henrik H. / The role of computations in catalysis. Reviews in Computational Chemistry. editor / Abby L. Parrill ; Kenny B. Lipkowitz. Vol. 31 Wiley, 2019. pp. 171-198 (Reviews in Computational Chemistry, Vol. 31).

Bibtex

@inbook{4bf06bbae906434aa4d3a30dff38df36,
title = "The role of computations in catalysis",
abstract = "This chapter examines the successes and the challenges of computational design of catalysts. It explores and learns from a crude example of experimental screening for catalysts for an exothermic reaction. There are several rules that make such rapid computational screening possible: the Sabatier principle, linear‐scaling, and the Br{\o}nsted‐Evans‐Polanyi (BEP) relation. Scaling relations can be developed for larger molecules, which make two bonds with the solid surface, through two different atoms. Oxide catalysts have numerous applications. The chapter discusses few rules discovered through computations. It illustrates many of the problems faced by most large‐scale catalytic processes. A useful catalyst must be cheap to make and it should not contain expensive or rare ingredients. Another important property of a good catalyst is its resistance to poisoning. Density functional theory (DFT) is the only practical option. DFT is approximate, especially when calculating activation energies.",
author = "Horia Metiu and Vishal Agarwal and Kristoffersen, {Henrik H.}",
year = "2019",
doi = "10.1002/9781119518068.ch4",
language = "English",
isbn = "9781119518020",
volume = "31",
pages = "171--198",
editor = "Parrill, {Abby L.} and Lipkowitz, {Kenny B.}",
booktitle = "Reviews in Computational Chemistry",
publisher = "Wiley",

}

RIS

TY - CHAP

T1 - The role of computations in catalysis

AU - Metiu, Horia

AU - Agarwal, Vishal

AU - Kristoffersen, Henrik H.

PY - 2019

Y1 - 2019

N2 - This chapter examines the successes and the challenges of computational design of catalysts. It explores and learns from a crude example of experimental screening for catalysts for an exothermic reaction. There are several rules that make such rapid computational screening possible: the Sabatier principle, linear‐scaling, and the Brønsted‐Evans‐Polanyi (BEP) relation. Scaling relations can be developed for larger molecules, which make two bonds with the solid surface, through two different atoms. Oxide catalysts have numerous applications. The chapter discusses few rules discovered through computations. It illustrates many of the problems faced by most large‐scale catalytic processes. A useful catalyst must be cheap to make and it should not contain expensive or rare ingredients. Another important property of a good catalyst is its resistance to poisoning. Density functional theory (DFT) is the only practical option. DFT is approximate, especially when calculating activation energies.

AB - This chapter examines the successes and the challenges of computational design of catalysts. It explores and learns from a crude example of experimental screening for catalysts for an exothermic reaction. There are several rules that make such rapid computational screening possible: the Sabatier principle, linear‐scaling, and the Brønsted‐Evans‐Polanyi (BEP) relation. Scaling relations can be developed for larger molecules, which make two bonds with the solid surface, through two different atoms. Oxide catalysts have numerous applications. The chapter discusses few rules discovered through computations. It illustrates many of the problems faced by most large‐scale catalytic processes. A useful catalyst must be cheap to make and it should not contain expensive or rare ingredients. Another important property of a good catalyst is its resistance to poisoning. Density functional theory (DFT) is the only practical option. DFT is approximate, especially when calculating activation energies.

U2 - 10.1002/9781119518068.ch4

DO - 10.1002/9781119518068.ch4

M3 - Book chapter

SN - 9781119518020

VL - 31

SP - 171

EP - 198

BT - Reviews in Computational Chemistry

A2 - Parrill, Abby L.

A2 - Lipkowitz, Kenny B.

PB - Wiley

ER -