N-Promoted Ru1/TiO2 single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study

2020 ◽  
Vol 22 (20) ◽  
pp. 11392-11399 ◽  
Author(s):  
Zhibo Luo ◽  
Zhijie Wang ◽  
Jia Li ◽  
Kang Yang ◽  
Gang Zhou
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Active Sites ◽  
Density Functional ◽  
Catalyst System ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory

In our Ru1–N1/TiO2 single-atom catalyst system, isolated Ru1 atoms act as active sites for the reduction of protons, and the TiO2 support offers the photogenerated carriers, allowing for a hydrogen evolution activity comparable to that of Pd.

scholarly journals Platinum single-atom adsorption on graphene: a density functional theory study

2019 ◽  
Vol 1 (3) ◽  
pp. 1165-1174 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Yuji Hamamoto ◽  
Suprijadi Suprijadi ◽  
Yoshitada Morikawa ◽  
Ikutaro Hamada
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Active Sites ◽  
Density Functional ◽  
Precious Metals ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Single Atoms ◽  
Graphene Edge

Single-atom catalysis, which utilizes single atoms as active sites, is one of promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Here by means of density functional theory based thermodynamics we show that the single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge.

Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study

2019 ◽  
Vol 21 (18) ◽  
pp. 9137-9140 ◽  
Author(s):  
Fanghan Liu ◽  
Cong Liu ◽  
Xiaoliang Zhong
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strain Effects ◽  
Dependent Strain

The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods.

Theoretical insights into TM@PHEs as single-atom catalysts for water splitting based on density functional theory

2021 ◽  
Author(s):  
Yongzhen Jiang ◽  
Wenxu Zou ◽  
Yadong Li ◽  
Yingxiang Cai
Keyword(s):  
Density Functional Theory ◽  
Heterogeneous Catalysis ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Density Functional ◽  
Environmental Issues ◽  
Single Atom ◽  
Energy Crisis ◽  
Functional Theory ◽  
New Frontier

Single-atom catalysis is the new frontier of heterogeneous catalysis, and have attracted considerable attention for they exhibit great potential in hydrogen evolution to mitigate energy crisis and environmental issues. The...

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 Engineering single-atomic ruthenium catalytic sites on defective nickel-iron layered double hydroxide for overall water splitting

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Panlong Zhai ◽  
Mingyue Xia ◽  
Yunzhen Wu ◽  
Guanghui Zhang ◽  
Junfeng Gao ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Water Splitting ◽  
Layered Double Hydroxide ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Rational Design ◽  
Single Atom ◽  
Nickel Iron ◽  
Double Hydroxide

AbstractRational design of single atom catalyst is critical for efficient sustainable energy conversion. However, the atomic-level control of active sites is essential for electrocatalytic materials in alkaline electrolyte. Moreover, well-defined surface structures lead to in-depth understanding of catalytic mechanisms. Herein, we report a single-atomic-site ruthenium stabilized on defective nickel-iron layered double hydroxide nanosheets (Ru1/D-NiFe LDH). Under precise regulation of local coordination environments of catalytically active sites and the existence of the defects, Ru1/D-NiFe LDH delivers an ultralow overpotential of 18 mV at 10 mA cm−2 for hydrogen evolution reaction, surpassing the commercial Pt/C catalyst. Density functional theory calculations reveal that Ru1/D-NiFe LDH optimizes the adsorption energies of intermediates for hydrogen evolution reaction and promotes the O–O coupling at a Ru–O active site for oxygen evolution reaction. The Ru1/D-NiFe LDH as an ideal model reveals superior water splitting performance with potential for the development of promising water-alkali electrocatalysts.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

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