scholarly journals Oxygen Vacancies as Active Sites for Water Dissociation on RutileTiO2(110)

2001 ◽  
Vol 87 (26) ◽  
Author(s):  
R. Schaub ◽  
P. Thostrup ◽  
N. Lopez ◽  
E. Lægsgaard ◽  
I. Stensgaard ◽  
...  
Keyword(s):  
Active Sites ◽  
Oxygen Vacancies ◽  
Water Dissociation

scholarly journals Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

scholarly journals Electrochemically Induced In-Situ Generated Co(OH)2 Nanoplates to Promote the Volmer Process Toward Efficient Alkaline Hydrogen Evolution Reaction

2020 ◽  
Author(s):  
Hong Liu ◽  
Jian-Jun Wang ◽  
Li-Wen Jiang ◽  
Yuan Huang ◽  
Bing Bing Chen ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Water Electrolysis ◽  
Water Dissociation ◽  
Alkaline Water Electrolysis ◽  
Additional Water ◽  
Dissociation Step ◽  
Insight Into

<p>Hydrogen production via alkaline water electrolysis is of significant interest. However, the additional water dissociation step makes the Volmer step a relatively more sluggish kinetics and consequently leads to a slower reaction rate than that in acidic solution. Herein, we demonstrate an effective strategy that Co(OH)<sub>2</sub> can promote the Volmer process by accelerating water dissociation and enhance the electrocatalytic performance of CoP toward alkaline hydrogen evolution reaction. The Co(OH)<sub>2</sub> nanoplates are electrochemically induced in-situ generated to form a nanotree-like structure with porous CoP nanowires, endowing the hybrid electrocatalyst with superior charge transportation, more exposed active sites, and enhanced reaction kinetics. This strategy may be extended to <a></a><a>other phosphides and chalcogenides </a>and provide insight into the design and fabrication of efficient alkaline HER catalysts.</p>

Hierarchically porous UiO-66 with tunable mesopores and oxygen vacancies for enhanced arsenic removal

2020 ◽  
Vol 8 (16) ◽  
pp. 7870-7879 ◽  
Author(s):  
Rongming Xu ◽  
Qinghua Ji ◽  
Pin Zhao ◽  
Meipeng Jian ◽  
Chao Xiang ◽  
...  
Keyword(s):  
Active Sites ◽  
Oxygen Vacancies ◽  
Arsenic Removal ◽  
Uptake Capacity ◽  
Arsenic Uptake ◽  
Hierarchically Porous

An ultrahigh arsenic uptake capacity was achieved using a hierarchically porous UiO-66 with tunable mesopores and active sites.

Oxygen vacancies confined in nickel oxide nanoprism arrays for promoted electrocatalytic water splitting

2020 ◽  
Vol 44 (5) ◽  
pp. 1703-1706 ◽  
Author(s):  
Xiaoshuang Zhang ◽  
Xiaoqiang Du
Keyword(s):  
Nickel Oxide ◽  
Water Splitting ◽  
Adsorption Energy ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Dft Calculation ◽  
Catalytic Properties ◽  
Calculation Results

Experimental and DFT calculation results show that the presence of oxygen vacancies can decrease the adsorption energy of intermediates at active sites and facilitate the adsorption of intermediates, thus improving the catalytic properties.

Oxygen vacancy-confined CoMoO4@CoNiO2 nanorod arrays for oxygen evolution with improved performance

2019 ◽  
Vol 48 (27) ◽  
pp. 10116-10121 ◽  
Author(s):  
Xiaoqiang Du ◽  
Guangyu Ma ◽  
Xiaoshuang Zhang
Keyword(s):  
Oxygen Vacancy ◽  
Oxygen Evolution ◽  
Adsorption Energy ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Dft Calculation ◽  
Catalytic Properties ◽  
Nanorod Arrays ◽  
Calculation Results ◽  
Improved Performance

Experimental and DFT calculation results show that the presence of oxygen vacancies can decrease the adsorption energy of intermediates at active sites and facilitate the adsorption of intermediates, thus improving the catalytic properties.

An MOF-derived C@NiO@Ni electrocatalyst for N2 conversion to NH3 in alkaline electrolytes

2020 ◽  
Vol 4 (1) ◽  
pp. 164-170 ◽  
Author(s):  
Shijian Luo ◽  
Xiaoman Li ◽  
Wanguo Gao ◽  
Haiqiang Zhang ◽  
Min Luo
Keyword(s):  
Active Sites ◽  
Oxygen Vacancies ◽  
Reduction Reaction ◽  
Alkaline Media ◽  
Alkaline Electrolytes

MOF-derived C@NiO@Ni are proposed as an efficient electrocatalyst for N2 reduction reaction in alkaline media. Abundant oxygen vacancies and NiO/Ni interfaces can act as active sites for adsorbing nitrogen and proton, respectively.

scholarly journals Dispersion of Defects in TiO2 Semiconductor: Oxygen Vacancies in the Bulk and Surface of Rutile and Anatase

Catalysts ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 397 ◽  
Author(s):  
Mohammadreza Elahifard ◽  
Mohammad Reza Sadrian ◽  
Amir Mirzanejad ◽  
Reza Behjatmanesh-Ardakani ◽  
Seyedsaeid Ahmadvand
Keyword(s):  
Active Site ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Oxygen Deficiency ◽  
Rutile Phase ◽  
Unit Cell ◽  
Defect States ◽  
Defect Band ◽  
O Vacancy ◽  
Double Cluster

Oxygen deficiency (O-vacancy) contributes to the photoefficiency of TiO2 semiconductors by generating electron rich active sites. In this paper, the dispersion of O-vacancies in both bulk and surface of anatase and rutile phases was computationally investigated. The results showed that the O-vacancies dispersed in single- and double-cluster forms in the anatase and rutile phases, respectively, in both bulk and surface. The distribution of the O-vacancies was (roughly) homogeneous in anatase, and heterogenous in rutile bulk. The O-vacancy formation energy, width of defect band, and charge distribution indicated the overlap of the defect states in the rutile phase and thus eased the formation of clusters. Removal of the first and the second oxygen atoms from the rutile surface took less energy than the anatase one, which resulted in a higher deficiency concentration on the rutile surface. However, these deficiencies formed one active site per unit cell of rutile. On the other hand, the first O-vacancy formed on the surface and the second one formed in the subsurface of anatase (per unit cell). Supported by previous studies, we argue that this distribution of O-vacancies in anatase (surface and subsurface) could potentially create more active sites on its surface.

Ultrathin NiCo2O4 nanosheets with dual-metal active sites for enhanced solar water splitting of a BiVO4 photoanode

2019 ◽  
Vol 7 (39) ◽  
pp. 22274-22278 ◽  
Author(s):  
Chenchen Feng ◽  
Qi Zhou ◽  
Bin Zheng ◽  
Xiang Cheng ◽  
Yajun Zhang ◽  
...  
Keyword(s):  
Water Splitting ◽  
Water Oxidation ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Solar Water ◽  
Solar Water Splitting ◽  
Highly Efficient ◽  
Dual Metal ◽  
Nico2o4 Nanosheets ◽  
First Time

Spinel-structured NiCo2O4 nanosheets with dual-metal active sites, an ultrathin structure, and abundant oxygen vacancies were decorated for the first time on a BiVO4 photoanode for highly efficient PEC water oxidation.

A nickel molybdenum oxide nanoarray as an efficient and stable electrocatalyst for overall water splitting

2020 ◽  
Vol 44 (20) ◽  
pp. 8176-8182 ◽  
Author(s):  
Xiaoshuang Zhang ◽  
Hui Su ◽  
Xiaoqiang Du
Keyword(s):  
Water Splitting ◽  
Molybdenum Oxide ◽  
Adsorption Energy ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Dft Calculation ◽  
Catalytic Properties ◽  
Overall Water Splitting ◽  
Calculation Results

Experimental and DFT calculation results show that the presence of oxygen vacancies can decrease the adsorption energy of intermediates at active sites and facilitate their adsorption, thus improving the catalytic properties.

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