A Chemically Accurate Potential Energy Surface for Dissociative Chemisorption of Methane on Ni(111)

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：zjkghost10

【摘要】

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【作者】

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Xueyao Zhou Francesco Nattino Geert-Jan Kroes Hua Guo Bin Jiang

【机构】

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Department of Chemical Physics,University of science and Technology of China,Hefei,Anhui 230026,Chin

【出处】

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第十三届全国量子化学会议

【发表日期】

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2017年10期

【关键词】

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Methane Reaction dynamics Dissociative chemisorption Potential energy surface

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　　The dissociation of methane on metal surface has become one of the most studied gas-surface reactions due to its industrial significance.In the present work,we developed a chemically accurate,fifteen-dimensional potential energy surface(PES)for CH4 on rigid Ni(111)surface with the(permutation invariant polynomial-neural network(PIP-NN)approach[1] based on the recently proposed SRP functional.

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A Chemically Accurate Potential Energy Surface for Dissociative Chemisorption of Methane on Ni(111)

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