一个基于密度函数理论的粒子群集优化研究金属硫化物阶段的Ni基催化剂

Houyu Zhu1, Xiaohan Li1, Xiaoxin Zhang2

  • 1Shandong Key Laboratory of Intelligent Energy Materials, School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China.

概括

这项研究揭示了催化剂的硫化极限,确定Ni3S2是最稳定的相. 中间硫化物阶段解释了催化中的各种实验观测.