Locating structures and evolution pathways of complex metal oxide surfaces using genetic algorithm a

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:wushong
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  Metal and metal oxide surfaces for practical use in heterogeneous catalysis usually exhibit rather complex structures.This is largely due to the fact that the surface can undergo drastic relaxation or even reconstruction under reaction conditions,and in many cases,in order to modify the catalytic activities,mixed metal oxide layers are also deliberately prepared,which further increase the surface complexity.
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