Electronic and atomistic roles of cordierite substrate in sintering of washcoated catalysts for automotive exhaust gas emissions control: Multi-scale computational chemistry approach based on ultra-accelerated quantum chemical molecular dynamics method

Akira Miyamoto, Ryo Nagumo, Ai Suzuki, Ryuji Miura, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Sumio Kozawa, Athonu Chatterjee, Akira Okada

Research output: Contribution to conferencePaper

Abstract

Multi-scale computational chemistry methods based on the ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) are applied to investigate electronic and atomistic roles of cordierite substrate in sintering of washcoated automotive catalysts. It is demonstrated that the UA-QCMD method is effective in performing quantum chemical molecular dynamics calculations of crystals of cordierite, Al2O3 and CeZrO4 (hereafter denoted as CZ). It is around 10,000,000 times faster than a conventional first-principles molecular dynamics method based on density-functional theory (DFT). Also, the accuracy of the UA-QCMD method is demonstrated to be as high as that of DFT. On the basis of these confirmations and comparison, we performed extensive quantum chemical molecular dynamics calculations of surfaces of cordierite, Al2O3 and CZ, and interfaces of Al2O3 and CZ with cordierite at various temperatures. These calculations coupled with mesoscopic sintering simulations have demonstrated that the cordierite surface forms strong bonds with Al 2O3 and CZ, which was seen to improve significantly the sintering property of washcoated catalysts under various conditions.

Original languageEnglish
DOIs
Publication statusPublished - 2012 Sep 10
EventSAE 2012 World Congress and Exhibition - Detroit, MI, United States
Duration: 2012 Apr 242012 Apr 26

Other

OtherSAE 2012 World Congress and Exhibition
CountryUnited States
CityDetroit, MI
Period12/4/2412/4/26

ASJC Scopus subject areas

  • Automotive Engineering
  • Safety, Risk, Reliability and Quality
  • Pollution
  • Industrial and Manufacturing Engineering

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    Miyamoto, A., Nagumo, R., Suzuki, A., Miura, R., Tsuboi, H., Hatakeyama, N., Takaba, H., Kozawa, S., Chatterjee, A., & Okada, A. (2012). Electronic and atomistic roles of cordierite substrate in sintering of washcoated catalysts for automotive exhaust gas emissions control: Multi-scale computational chemistry approach based on ultra-accelerated quantum chemical molecular dynamics method. Paper presented at SAE 2012 World Congress and Exhibition, Detroit, MI, United States. https://doi.org/10.4271/2012-01-1292