caa a22 4500 606174370 CHVBK 20210128100737.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s11244-015-0406-9 doi (NATIONALLICENCE)springer-10.1007/s11244-015-0406-9 Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations [Elektronische Daten] [Ziyun Wang, P. Hu] Heterogeneous catalysis is of great importance both industrially and academically. Rational design of heterogeneous catalysts is highly desirable, and the computational screening and design method is one of the most promising approaches for rational design of heterogeneous catalysts. Herein, we review some attempts towards the rational catalyst design using density functional theory from our group. Some general relationships and theories on the activity and selectivity are covered, such as the Brønsted-Evans-Polanyi relation, volcano curves/surfaces, chemical potentials, optimal adsorption energy window and energy descriptor of selectivity. Furthermore, the relations of these relationships and theories to the rational design are discussed, and some examples of computational screening and design method are given. Springer Science+Business Media New York, 2015 Rational catalyst design nationallicence Heterogeneous catalysis nationallicence BEP nationallicence Activity nationallicence Selectivity nationallicence DFT nationallicence Wang Ziyun School of Chemistry and Chemical Engineering, The Queen's University of Belfast, BT9 5AG, Belfast, UK aut Hu P. School of Chemistry and Chemical Engineering, The Queen's University of Belfast, BT9 5AG, Belfast, UK aut Topics in Catalysis Springer US; http://www.springer-ny.com 58/10-11(2015-08-01), 633-643 1022-5528 58:10-11<633 2015 58 11244 https://doi.org/10.1007/s11244-015-0406-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s11244-015-0406-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Ziyun School of Chemistry and Chemical Engineering, The Queen's University of Belfast, BT9 5AG, Belfast, UK aut NATIONALLICENCE 700 1- Hu P. School of Chemistry and Chemical Engineering, The Queen's University of Belfast, BT9 5AG, Belfast, UK aut NATIONALLICENCE 773 0- Topics in Catalysis Springer US; http://www.springer-ny.com 58/10-11(2015-08-01), 633-643 1022-5528 58:10-11<633 2015 58 11244