Density-Functional Theoretical Study on the Role of Lewis and Bronsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration

Kyoichi Sawabe; Yukio Yoshikawa; Atsushi Satsuma

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Density-Functional Theoretical Study on the Role of Lewis and Bronsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration

机译：CeO2（110）表面上路易斯和布朗斯台德酸位对腈水合作用的密度泛函理论研究

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Hydration of cyanopyridine on CeO2(110) surfaces was studied using periodic DFT+U calculations. One of two adsorption modes of 2-cyanopyridine occurs with two-point interaction which causes substrate specificity. A catalytic cycle for the hydration of 2-cyanopyridine was proposed. Cooperativity of Lewis and Br0nsted acid sites was found to stabilize the intermediates for the hydration.

机译：使用定期DFT + U计算研究了CeO2（110）表面上氰基吡啶的水合。 2-氰基吡啶的两种吸附模式之一通过两点相互作用而发生，这导致底物特异性。提出了2-氰基吡啶水合的催化循环。发现路易斯酸和布朗斯台德酸位点的协同作用稳定了用于水合的中间体。

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来源
《Topics in Catalysis》 |2014年第13期|共9页
作者
Kyoichi Sawabe; Yukio Yoshikawa; Atsushi Satsuma;
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正文语种 eng
中图分类化学动力学、催化作用;催化反应过程;
关键词
DFT; CeO2(110); Lewis acid; Br0nsted acid; Nitrile hydration; Cooperativity;

机译：DFT;CeO2（110）;路易斯酸;布朗斯台德酸;腈水化;协同作用;

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1. Density-Functional Theoretical Study on the Role of Lewis and Bronsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration [J] . Kyoichi Sawabe, Yukio Yoshikawa, Atsushi Satsuma Topics in Catalysis . 2014,第10a13期

机译：CeO2（110）表面上路易斯和布朗斯台德酸位对腈水合作用的密度泛函理论研究
2. A periodic DFT study of ammonia adsorption on the V_2O_5 (001), V_2O_5 (010) and V_2O_5 (100) surfaces: Lewis versus Bronsted acid sites [J] . Huichao Yao, Yu Chen, Yuechang Wei, Surface Science . 2012,第21a22期

机译：定期DFT研究氨在V_2O_5（001），V_2O_5（010）和V_2O_5（100）表面上的吸附：路易斯酸和布朗斯台德酸位
3. Role of Bronsted and Lewis acid sites on Ni/TiO2 catalyst for vapour phase hydrogenation of levulinic acid: Kinetic and mechanistic study [J] . Kumar Velisoju Vijay, Naresh Gutta, Sudhakar Medak, Applied Catalysis, A. General: An International Journal Devoted to Catalytic Science and Its Applications . 2015,第Null期

机译：Ni / TiO2催化剂上布朗斯台德和路易斯酸位在乙酰丙酸气相加氢中的作用：动力学和机理研究
4. FTIR evidences of the reactivity of spilt-over stored hydrogen: Transformation of Lewis acid sites into Bronsted sites on Pt/ZrO_2 catalyst [C] . Ruth L. Martins, Mariana M. V. M. Souza, Donato A. G. Aranda, International Conference on Spillover . 2001

机译：溢出储存氢气的反应性的FTIR证明：Lewis酸部位在Pt / ZrO_2催化剂上的抗正版位点转化
5. Bronsted and Lewis acid sites in microporous and mesoporous aluminosilicate catalysts: A high-resolution solid-state nuclear magnetic resonance study. [D] . Barre, Patrick Manuel. 2002

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6. Unique Lewis and Bronsted acidic sites texture in the selective production of tetrahydropyran and oxepanefrom15-pentanediol and 16-hexanediol over sustainable red brick clay catalyst [O] . Venkata Rao Madduluri, Naresh Kumar Katari, Nagaiah Peddinti, 2019

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8. Lewis and Bronsted Acid Adducts in Ambient Temperature Chloroaluminate MoltenSalts: NMR Observations [R] . Trulove, P. C., Carlin, R. T., Osteryoung, R. A. 1990

机译：在环境温度氯铝酸盐熔融盐中的路易斯和布朗斯台德酸加合物：NmR观察

Density-Functional Theoretical Study on the Role of Lewis and Bronsted Acid Sites on CeO2(110) Surfaces for Nitrile Hydration

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