Adsorption simulation of sulfur oxide on the surface of metal

作者：Jiang Ruiyu; Lan Dengyang; Chen Chao; Zhu Tao; Yang Fanfan; Zhang Jinhong

来源：Journal of Chemical and Pharmaceutical Research, 2014, 6(3): 949-954.

• Adsorption model
• Adsorption properties
• Canonical ensemble
• Crystal surfaces
• Energy structures
• Simulated results
• Single components
• Sulfuroxide

An appropriate adsorption model was established by using the Canonical Ensemble Monte Carlo method, and several characters of SO2, SO3 on different metal surfaces have been simulated including adsorption site, adsorption micro-configuration and the energy structure. As can be seen from the simulated results, single component of SO2adsorbed on MgO(200) crystal surface has better adsorption properties, meanwhile SO3 molecules mainly adsorbes near the crystal surface of the aluminum atoms. Sulfur dioxide on MgO(200) crystal surface has a great influence on the adsorption site of sulfur trioxide, which makes the spaces between SO3 and MgO(200) crystal surface shorter.

• 出版日期2014
• 单位中国石油大学（华东）