Journal of Catalysis, Vol.328, 19-25, 2015
An industrial perspective on the impact of Haldor Topsoe on computational chemistry
This perspective aims to give an industrial view on the impact of Haldor Topsoe on computational chemistry within heterogeneous catalysis. A few examples will be put forward to illustrate the potential role of computational chemistry as seen from an industrial perspective. The examples have been selected among topics which had the keen attention of Haldor Topsoe. In the spirit of Haldor Topsoe, a few speculations on future possibilities for computational chemistry within heterogeneous catalysis will also be given. (C) 2015 Elsevier Inc. All rights reserved.
Keywords:Catalysis;Computational chemistry;Density Functional Theory;Computational catalysts design;Ammonia;Methanation;Hydrotreating