| 초록 |
The direct synthesis of hydrogen peroxide (H2O2) from H2 and O2 represents a potentially atom-efficient alternative to the current industrial indirect process. And, Pd has been currently used as an efficient catalyst for direct H2O2 synthesis, although it has not been commercialized yet due to its expensive cost and still unsatisfied catalytic performances. In this regard, it is imperative to discover an inexpensive alternative with a superior catalytic property. For this purpose, we have designed several bimetallic catalysts replacing Pd through first-principles calculations, in particular, a high-throughput approach combining a calculation automation. Moreover, the designed catalysts were experimentally confirmed. |
