Achieving accuracy and efficiency at the same time: a new kinetic Monte Carlo approach for complicated catalytic systems

SCIENCE CHINA Chemistry, Volume 61, Issue 12: 1479-1480(2018) https://doi.org/10.1007/s11426-018-9335-2

Yu Mao, P. Hu^*

More info

Rating

There is no abstract available for this article.

The authors declare that they have no conflict of interest.

[1] Mao Y, Wang HF, Hu P. WIREs Comput Mol Sci, 2017, 7: e1321 CrossRef Google Scholar

[2] Lausche AC, Medford AJ, Khan TS, Xu Y, Bligaard T, Abild-Pedersen F, N?rskov JK, Studt F. J Catal, 2013, 307: 275-282 CrossRef Google Scholar

[3] Li H, Fu G, Xu X. Phys Chem Chem Phys, 2012, 14: 16686 CrossRef PubMed ADS Google Scholar

[4] Stamatakis M. J Phys-Condens Matter, 2015, 27: 013001 CrossRef PubMed ADS Google Scholar

[5] Chen Z, Wang H, Su NQ, Duan S, Shen T, Xu X. ACS Catal, 2018, 8: 5816-5826 CrossRef Google Scholar

[6] Makeev AG, Maroudas D, Panagiotopoulos AZ, Kevrekidis IG. J Chem Phys, 2002, 117: 8229-8240 CrossRef ADS Google Scholar

Click to view Download high-quality image

Figure 1
(a) A schematic illustration of the “bridge” role of surface kinetics between quantum-chemical calculations and catalyst design. (b) The role of XPK: combined with diffusion-only explicit lattice KMC and implicit lattice KMC, with both accuracy and efficiency. (c) TOF of AH₂ at 600?K with lateral interactions. The A lines (solid) are for the input pressure of A from 0.20 to 1.00?MPa with that of H₂ at 0.80?MPa, while the H₂ lines (dashed) are for the input pressure of H₂ from 0.20 to 1.00?MPa with that of A at 0.40?MPa. (d) TOF of AH₂ at 600?K. Here blue ▲ and blue △ are from the implicit lattice KMC simulations without lateral interactions and red ● and red ○ are from the XPK simulations with lateral interactions, while purple ▼ and purple ▽ are from the implicit lattice KMC simulations with fixed coverages of the reactants obtained by XPK. (e) The volcano curve at different N adsorption energies for the ammonia decomposition model based on scaling relations at 0.10?MPa NH₃ and 850?K. Panel (c–e) are adopted from Ref. [5] (color online).