Density-Functional Theory Calculation of Carbon Dioxide hydrogenation over CaO(100) Surface
碩士 === 國立臺灣師範大學 === 化學系 === 96 === We applied the periodic densityfunctional theory (DFT) to investigate the carbon dioxide adsorption sites on CaO(100) and Ni/CaO(100) surface, and we found that the largest adsorption energy was on the Ni/CaO(100) surface and calculated to be -45.20 kcal/mol. So,...
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| Format: | Others |
| Language: | zh-TW |
| Published: |
2008
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| Online Access: | http://ndltd.ncl.edu.tw/handle/30283410205838775952 |