Optimization of hydrogen evolution reaction catalytic activity of Ti2CO2 via surface engineering with an isolated fluorine effect: An ab-initio density functional theory study

2021 ◽  
pp. 150149
Author(s):  
Eun Seob Sim ◽  
Jungwook Woo ◽  
Yong-Chae Chung
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Ab Initio ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Surface Engineering ◽  
Density Functional Theory Study ◽  
Functional Theory

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.

A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

2017 ◽  
Vol 7 (3) ◽  
pp. 687-692 ◽  
Author(s):  
Showkat H. Mir ◽  
Sudip Chakraborty ◽  
John Wärnå ◽  
Som Narayan ◽  
Prakash C. Jha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Calculations

In this study, we investigated the catalytic activity of ultrathin PtS2 and WS2 nanostructures for the hydrogen evolution reaction by electronic structure calculations based on the spin-polarised density functional theory.

Examination of the Brønsted−Evans−Polanyi Relationship for the Hydrogen Evolution Reaction on Transition Metals Based on Constant Electrode Potential Density Functional Theory

2022 ◽  
Author(s):  
Yao-Lin Cheng ◽  
Chi-Tien Hsieh ◽  
Yeu-Shiuan Ho ◽  
Min‐Hsiu Shen ◽  
Tzu-Hsuan Chao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Binding Energy ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrode Potential ◽  
Density Functional ◽  
Hydrogen Binding ◽  
Potential Density ◽  
Functional Theory

In the search for efficient and inexpensive electrocatalysts for the hydrogen evolution reaction (HER), the hydrogen binding energy (ΔG*H) is often used as a descriptor to represent the catalytic activity....

Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach

2021 ◽  
Vol 537 ◽  
pp. 147894 ◽  
Author(s):  
Nguyet N.T. Pham ◽  
Sung Gu Kang ◽  
Hyoung-Juhn Kim ◽  
Chanho Pak ◽  
Byungchan Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory

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...

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

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