scholarly journals Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation

2019 ◽  
Vol 7 ◽  
Author(s):  
Jun Hu ◽  
Xiaofei Cao ◽  
Xin Zhao ◽  
Wei Chen ◽  
Guo-ping Lu ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Atomic Scale ◽  
Catalytically Active

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...

scholarly journals Catalytic Behavior of Molybdenum Sulfide for the Hydrogen Evolution Reaction as a Function of Crystallinity and Particle Size Using Carbon Multiwall Nanotubes as Substrates

2020 ◽  
Vol 234 (5) ◽  
pp. 1021-1043 ◽  
Author(s):  
Diana Stellmach ◽  
Fanxing Xi ◽  
Ulrike Bloeck ◽  
Peter Bogdanoff ◽  
Sebastian Fiechter
Keyword(s):  
Carbon Nanotubes ◽  
Particle Size ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Molybdenum Sulfide ◽  
Active Centers ◽  
Catalytically Active ◽  
Multi Walled Carbon Nanotubes ◽  
Different Diameters

AbstractMolybdenum sulfide is of interest as a noble metal-free catalyst for the hydrogen evolution reaction (HER). In crystallized form, it shows a typical stacking of planar S–Mo–S layers whereas the catalytically active centers are situated on the edges of these entities characterized by non-saturated bonds of the molybdenum atoms. In this study, 2H-MoS2 is investigated as HER catalyst as a function of particle size using powder electrodes of different grain sizes and morphology. HER was also determined as a function of growth defects (bending of layers) and as a function of active sites employing MoS2 nanoparticles (NP). To study the influence of the substrate on the perfection of the transition metal disulfide, MoS2 nanosheets were deposited on multi-walled carbon nanotubes (MWCNTs) of different diameters. Highest activity was found for MoS2 nanosheets deposited on MWCNTs with a diameter smaller than 8 nm. At diameters larger than 10 nm, a wrapping of the nanotubes by partially bended stacks of S–Mo–S layers occurs, while at diameters smaller than 10 nm, individual MoS2 nanosheets of 3–5 S–Mo–S stacks of 3–4 nm in height and 10–20 nm in lateral extension surround the carbon nanotubes in form of hexagonal cylinders. The ratio of catalytically active non-van-der-Waals and hexagonal basal planes was determined electrochemically by electro-oxidation and correlated with HER activity.

scholarly journals Defect-Rich Heterogeneous MoS2/rGO/NiS Nanocomposite for Efficient pH-Universal Hydrogen Evolution

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 662 ◽  
Author(s):  
Guangsheng Liu ◽  
Kunyapat Thummavichai ◽  
Xuefeng Lv ◽  
Wenting Chen ◽  
Tingjun Lin ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Reduced Graphene ◽  
Heterogeneous Interfaces ◽  
Wide Ph Range ◽  
Ph Range ◽  
A Current ◽  
Poor Stability

Molybdenum disulfide (MoS2) has been universally demonstrated to be an effective electrocatalytic catalyst for hydrogen evolution reaction (HER). However, the low conductivity, few active sites and poor stability of MoS2-based electrocatalysts hinder its hydrogen evolution performance in a wide pH range. The introduction of other metal phases and carbon materials can create rich interfaces and defects to enhance the activity and stability of the catalyst. Herein, a new defect-rich heterogeneous ternary nanocomposite consisted of MoS2, NiS and reduced graphene oxide (rGO) are synthesized using ultrathin αNi(OH)2 nanowires as the nickel source. The MoS2/rGO/NiS-5 of optimal formulation in 0.5 M H2SO4, 1.0 M KOH and 1.0 M PBS only requires 152, 169 and 209 mV of overpotential to achieve a current density of 10 mA cm−2 (denoted as η10), respectively. The excellent HER performance of the MoS2/rGO/NiS-5 electrocatalyst can be ascribed to the synergistic effect of abundant heterogeneous interfaces in MoS2/rGO/NiS, expanded interlayer spacings, and the addition of high conductivity graphene oxide. The method reported here can provide a new idea for catalyst with Ni-Mo heterojunction, pH-universal and inexpensive hydrogen evolution reaction electrocatalyst.

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.

Thermostable carbon-supported subnanometer-sized (< 1 nm) Pt clusters for hydrogen evolution reaction

2021 ◽  
Author(s):  
Jing-Fang Huang ◽  
Ruo-Hua Zeng ◽  
Jeng-Lung Chen
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Atomic Scale ◽  
Single Atoms

The downsizing of catalysts to atomic-scale or subnanometer size can effectively maximize the atomic utilization and enhance the electrocatalytic activity. Carbon-supported Pt single atoms or sub-nanometer-sized Pt clusters (Ptc/C) are...

Seamless Separation of OHad and Had on a Ni-O Catalyst Toward Exceptional Alkaline Hydrogen Evolution

2022 ◽  
Author(s):  
Jiangtian Li ◽  
Deryn Chu ◽  
David R Baker ◽  
Rongzhong Jiang
Keyword(s):  
Hydrogen Evolution ◽  
Active Sites ◽  
Atomic Scale

A seamless separation of intermediates (OHad and Had) to different active sites at atomic scale is realized on a Ni-O catalyst that is functionalized with low-coordinated oxygen and abundant vacancies....

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