Direct Pathway for Water-Gas Shift Reaction in Gas Phase

作者：Harabuchi Yu; Maeda Satoshi; Taketsugu Tetsuya; Ohno Koichi^*

来源：Chemistry Letters, 2014, 43(2): 193-195.

DOI：10.1246/cl.130940

A direct reaction pathway for water gas shift reaction (WGSR) in gas phase, H2O + CO -> H-2 + CO2, was discovered by using anharmonic downward distortion following method. The direct WGSR is accompanied by a roaming-like mechanism. To examine the initial conditions of the direct WGSR, we carried out ab initio molecular dynamics simulations and showed that cooperative excitations of OH-stretching vibrational modes and the orientational control of reactants are required for the direct WGSR.

• 出版日期2014-2-5