Citation: Xitong Sun, Jianfu Chen, P. Hu. General trends in Horiuti-Polanyi mechanism vs non-Horiuti-Polanyi mechanism for water formation on transition metal surfaces[J]. Chinese Journal of Catalysis, ;2020, 41(2): 294-301. doi: S1872-2067(19)63434-0 shu

General trends in Horiuti-Polanyi mechanism vs non-Horiuti-Polanyi mechanism for water formation on transition metal surfaces

Xitong Sun ^a, ,
Jianfu Chen ^a ,
P. Hu ^a,b

a Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;
b School of Chemistry and Chemical Engineering, Queen's University Belfast, Belfast BT9 5AG, UK

Received Date: 9 June 2019
Revised Date: 20 June 2019

Fund Project: This work was supported by the National Natural Science Foundation of China (21673072, 21333003, and 91845111).

It is generally acknowledged in heterogeneous catalysis that hydrogenation follows the so-called Horiuti-Polanyi (HP) mechanism. In this work, a thorough investigation of the mechanism of hydrogenation of hydroxyl groups and O catalyzed by a series of transition metals was carried out through density functional theory calculations, as surface hydroxyls and O are very common species in many catalytic systems. It is found that different metal catalysts exhibit different mechanisms. On some metal catalysts, the non-HP mechanism is preferred, whereas the classic HP mechanism is favored on other catalysts. Detailed analyses of the metal-dependent mechanism shows that the activity toward the dissociation of H₂ decides which mechanism is preferred. On active catalysts, such as Ni and Pt, H₂ prefers to dissociate with strong H adsorption energies, which lead to the classic HP mechanism being favored. On inactive surfaces, on the other hand, the adsorption of H is weak, which results in the non-HP mechanism being preferred. The parameter η, which is a structural descriptor, was defined to understand the different mechanisms.
- Hydrogenation,
- Horiuti-Polanyi mechanism,
- Water formation,
- Transition metal,
- Density functional theory
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