Theoretical Study on the Reaction Mechanisms of Rh with CO2 and N2O

• Main Authors: Ta-Sheng Lin, 林達昇
• Other Authors: Hsin-Tsung Chen
• Format: Others
• Language: zh-TW
• Published: 2014
• Online Access: http://ndltd.ncl.edu.tw/handle/56457709761793519493

碩士 === 中原大學 === 化學研究所 === 102 === In this thesis, theoretical calculations and the use of electronic density functional theory (Density Functional Theory), two major gas and carbon dioxide and nitrous oxide catalytic reaction do the calculation and study the reaction mechanism for the transition metals are rhodium (Rhodium, Rh). Here we first electrically neutral rhodium, with a positively charged rhodium, carbon dioxide, nitrous oxide, the first structural optimization, process reaction, rhodium metal structural optimization using B3LYP/SDD first, then CCSD (T) / SDD single point calculations; portion of the carbon dioxide and nitrous oxide using B3LYP/6-31G (d) to optimize the structure first, then CCSD (T) / 6-311G (d) a higher level for more accurate calculations, and then the energy of the resulting structure to predict the structure of the transition state of the reaction and complete the whole path. From the results we can find a positive after giving metal can more easily cross the barrier, making it easier for us to find the transition state and discuss a reasonable reaction path.