Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

Zhang Yong-Chao; Ren Rui-Peng; Liu Shi-Zhong; Zuo Zhi-Jun; Lv Yong-Kang

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Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

机译：二级金属对甲醇分解存在下铜（110）表面对Cu（110）表面影响的理论研究

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Density functional theory calculations with the continuum solvation slab model are performed to investigate the effect of metal dopants on the Cu(110) surface in the presence of H2O for the methanol decomposition. The sequential dehydrogenation of methanol (CH3OH -> CH3O -> CH2O -> CHO -> CO) is studied in the present work. The results show that the introduction of different metals (Pt, Pd, Ni, Mn) on the H2O/Cu(110) surface notably influence the adsorption configurations and adsorption energies of all adsorbates, and remarkably affect the reaction energies and activation energies of the elementary steps. The Pt, Pd and Ni doped H2O/Cu(110) surfaces are able to promote hydrogen production from methanol decomposition, but Mn doped H2O/Cu(110) surfaces are unfavorable for the reaction. The activity of methanol decomposition decreases as follows: Pd-H2O/Cu(110) > Pt-H2O/Cu(110) > Ni-H2O/Cu(110) > H2O/Cu(110) > Mn-H2O/Cu(110). Finally, the Bronsted-Evans-Polanyi plot for the main methanol dissociation steps on the metal doped and un-doped H2O/Cu(110) surfaces are identified, and a linear relationship between the reaction energies and transition state energies is obtained.

机译：利用连续溶解板模型计算密度函数理论计算，研究金属掺杂剂在Cu（110）表面在H 2 O存在下甲醇分解的影响。本作研究研究了甲醇（CH 3 OH - > CH 3 O - > CH 2 O - > CHO - > CHO）的顺序脱氢。结果表明，在H2O / Cu（110）表面上引入不同金属（Pt，Pd，Ni，Mn），显着影响所有吸附剂的吸附配置和吸附能量，并且显着影响反应能量和激活能量基本步骤。 PT，Pd和Ni掺杂的H 2 O / Cu（110）表面能够从甲醇分解中促进氢气产生，但Mn掺杂的H 2 O / Cu（110）表面对于反应不利。甲醇分解的活性如下：Pd-H 2 O / Cu（110）> Pt-H 2 O / Cu（110）> Ni-H 2 O / Cu（110）> H 2 O / Cu（110）> Mn-H 2 O / Cu（110 ）。最后，鉴定了金属掺杂和未掺杂的H 2 O / Cu / Cu（110）表面上的主要甲醇解离步骤的Bronsted-evans-polangi曲线图，并且获得了反应能量和过渡状态能之间的线性关系。

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来源
《RSC Advances》 |2016年第18期|共10页
作者
Zhang Yong-Chao; Ren Rui-Peng; Liu Shi-Zhong; Zuo Zhi-Jun; Lv Yong-Kang;
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作者单位

Taiyuan Univ Technol Key Lab Coal Sci &

Technol Minist Educ &

Shanxi Prov Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Key Lab Coal Sci &

Technol Minist Educ &

Shanxi Prov Taiyuan 030024 Shanxi Peoples R China;

SUNY Stony Brook Dept Chem Stony Brook NY 11794 USA;

Taiyuan Univ Technol Key Lab Coal Sci &

Technol Minist Educ &

Shanxi Prov Taiyuan 030024 Shanxi Peoples R China;

Taiyuan Univ Technol Key Lab Coal Sci &

Technol Minist Educ &

Shanxi Prov Taiyuan 030024 Shanxi Peoples R China;

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正文语种 eng
中图分类化学;
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机译：二级金属对甲醇分解存在下铜（110）表面对Cu（110）表面影响的理论研究
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Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

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