Minimum
ignition energy (MIE) is one of the most important and
most widely used parameters when characterizing hazardous chemicals.
However, it is extremely difficult to obtain experimental MIE data
due to the high cost, time involved, and safety issues of experimental
tests. In this work, two quantitative structure–property relationship
(QSPR) models were built based on existing experimental data and molecular
simulations through analysis of multiple linear regression (MLR) and
support vector machine (SVM). Experimental MIE data of 61 chemicals
were collected, and their molecular descriptors were derived solely
from their molecular structures, which were optimized at B3LYP/6-31G(d)
level using Gaussian 09. Both models were validated to have excellent
performances in goodness-of-fit, internal robustness, and external
predictive ability, and hence, they are qualified to predict MIE values
for chemicals with no experimental MIE data available. These two validated
models can also help gain a better understanding of effects of molecular
structures on ignition properties of hydrocarbon fuels.
As the technology development, the future advanced combustion engines must be designed to perform at a low temperature. Thus, it is a great challenge to synthesize high active and stable catalysts to resolve exhaust below 100 °C. Here, we report that bismuth as a dopant is added to form platinum-bismuth cluster on silica for CO oxidation. The highly reducible oxygen species provided by surface metal-oxide (M-O) interface could be activated by CO at low temperature (~50 °C) with a high CO2 production rate of 487 μmolCO2·gPt−1·s−1 at 110 °C. Experiment data combined with density functional calculation (DFT) results demonstrate that Pt cluster with surface Pt−O−Bi structure is the active site for CO oxidation via providing moderate CO adsorption and activating CO molecules with electron transformation between platinum atom and carbon monoxide. These findings provide a unique and general approach towards design of potential excellent performance catalysts for redox reaction.
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