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Density functional studies of thermal activation of methane by gas-phase [Pt(H)(OH)]+

โœ Scribed by Shaoli Liu; Zhiyuan Geng; Yongcheng Wang; Yunfeng Yan

Book ID
116380036
Publisher
Elsevier
Year
2012
Tongue
English
Weight
536 KB
Volume
980
Category
Article
ISSN
2210-271X

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Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+
โœ Hongqiang Liu; Zhiyuan Geng; Yongcheng Wang; Xiuhong Wang; Jianhua Wu; Jing Zhou ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 507 KB

## r-Complex assisted metathesis (r-CAM) Natural bond orbital (NBO) analysis Low-spin state PES a b s t r a c t The dehydrogenation reaction of [Pd(H)(OH)] + toward methane has been investigated theoretically. Both high-and low-spin states potential-energy surfaces for the reaction were built up