Ni cluster nucleation and growth on the anatase TiO2(101) surface: a density functional theory study

Wang Yanxin; Su Yan; Zhu Mingyuan; Kang Lihua

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Ni cluster nucleation and growth on the anatase TiO2(101) surface: a density functional theory study

机译：Ni簇成核和生长anaatase TiO2（101）表面：密度函数理论研究

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Density functional theory (DFT) calculations are carried out to study the nucleation and growth rule of Ni clusters on both a perfect and defective anatase TiO2(101) surface using supported Ni-n (n = 1-6) cluster models. Our results show that a single Ni atom prefers to adsorb at the bridge site formed by two-coordinated oxygen (2cO) atoms on the perfect TiO2(101) surface and at the 3cO-bridge site on the defective TiO2(101) surface. The active site for Ni cluster growth on the perfect TiO2(101) surface shifts from the bridge site of two 2cO atoms or the 2cO-6cTi-3cO bridge site for Ni-1, Ni-2, and Ni-3 clusters to the 2cO-5cTi bridge site for Ni-4, Ni-5, and Ni-6. The Ni cluster cohesive energy remains constant with cluster size variation on both the perfect and defective surface. The Ni-TiO2 interaction is the main driving force of the initial Ni nucleation stage, and the Ni-Ni interaction begins to control the Ni-n cluster growth process with increased cluster size.

机译：进行密度泛函理论（DFT）计算，以研究使用支持的Ni-N（n = 1-6）簇模型来研究Ni簇的Ni簇的成核和生长规律。我们的结果表明，单个Ni原子更喜欢在完美的TiO2（101）表面上的双协调氧（2CO）原子和缺陷TiO 2（101）表面上的3Co桥部位形成的桥接位点。对于Ni-1，Ni-2和Ni-3集群的2Co原子或2Co-6CTI-3Co桥接点的完美TiO2（101）表面的活性位点从两个2Co原子的桥接点转移到2CO NI-4，NI-5和NI-6的-5CTI桥接点。 Ni簇粘性能量在完美和有缺陷的表面上具有簇大小的变化保持恒定。 Ni-TiO2相互作用是初始Ni成核阶段的主要驱动力，Ni-Ni相互作用开始以增加的簇大小控制Ni-N集群生长过程。

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《RSC Advances》 |2015年第21期|共10页
作者
Wang Yanxin; Su Yan; Zhu Mingyuan; Kang Lihua;
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作者单位

Shihezi Univ Coll Chem &

Chem Engn Key Lab Green Proc Chem Engn Xinjiang Bingtuan Shihezi 832000 Xinjiang Peoples R China;

Dalian Univ Technol Sch Phys &

Optoelect Technol Dalian 116024 Peoples R China;

Shihezi Univ Coll Chem &

Chem Engn Key Lab Green Proc Chem Engn Xinjiang Bingtuan Shihezi 832000 Xinjiang Peoples R China;

Shihezi Univ Coll Chem &

Chem Engn Key Lab Green Proc Chem Engn Xinjiang Bingtuan Shihezi 832000 Xinjiang Peoples R China;

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正文语种 eng
中图分类化学;
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1. Ni cluster nucleation and growth on the anatase TiO2(101) surface: a density functional theory study [J] . Wang Yanxin, Su Yan, Zhu Mingyuan, RSC Advances . 2015,第21期

机译：Ni簇成核和生长anaatase TiO2（101）表面：密度函数理论研究
2. Nucleation and Growth of Palladium Clusters on Anatase TiO2(101) Surface: A First Principle Study [J] . Jinli Zhang, Ming Zhang, You Han The journal of physical chemistry, C. Nanomaterials and interfaces . 2008,第49期

机译：锐钛矿型TiO2（101）表面上钯簇的成核和生长：第一个原理研究
3. Water-Hydrogen-Polaron Coupling at Anatase TiO2(101) Surfaces: A Hybrid Density Functional Theory Study [J] . Zhu Ya-Nan, Teobaldi Gilberto, Liu Li-Min Journal of physical chemistry letters . 2020,第11期

机译：锐钛矿TiO2（101）表面的水 - 氢 - 极性耦合：混合密度功能理论研究
4. Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO_2 Anatase (101) Surface [C] . Lin Yu, Yue Liu, Zhigang Wei International Conference on Chemical Engineering and Advanced Materials . 2011

机译：完美TiO_2锐钛矿（101）表面上砷（III）结构的密度泛函理论计算
5. First principles studies of small molecular adsorbates on the anatase TiO2 (101) surface. [D] . Hou, Weiyi. 2014

机译：锐钛矿型TiO2（101）表面上的小分子吸附物的首要原理研究。
6. Adsorption of SF6 decomposed gas on anatase (101) and (001) surfaces with oxygen defect: A density functional theory study [O] . Xiaoxing Zhang, Qinchuan Chen, Ju Tang, -1

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7. Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface [O] . Yang Yuhuan, Chen Hao, Ye Changqing 2010

机译：锐钛矿型TiO2（101）表面吸附水合Zn（II）离子的密度泛函研究

Ni cluster nucleation and growth on the anatase TiO2(101) surface: a density functional theory study

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