Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study

2014 ◽  
Vol 16 (26) ◽  
pp. 13156-13164 ◽  
Author(s):  
Charlie Tsai ◽  
Karen Chan ◽  
Frank Abild-Pedersen ◽  
Jens K. Nørskov
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Electrochemical Reaction ◽  
Atomic Scale ◽  
Functional Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Active Edge

Density functional theory is used to derive atomic scale insights into MoSe2 and WSe2 catalysts under electrochemical reaction conditions.

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.

Intercalation of cobaltocene into WS2 nanosheets for enhanced catalytic hydrogen evolution reaction

2019 ◽  
Vol 7 (14) ◽  
pp. 8101-8106 ◽  
Author(s):  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Ik Seon Kwon ◽  
Yun Chang Park ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution ◽  
Ws2 Nanosheets

Cobaltocene-intercalated WS2 nanosheets exhibit excellent catalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

scholarly journals Applications of Density Functional Theory on Heavy Metal Sensor and Hydrogen Evolution Reaction (HER)

2021 ◽  
Author(s):  
Venkatesan Srinivasadesikan ◽  
Chitra Varadaraju ◽  
Raghunath Putikam ◽  
Shyi-Long Lee
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Great Effort ◽  
Functional Theory ◽  
Metal Sensors ◽  
Conversion Materials ◽  
Important Approach

A great effort has been devoted to develop the numerical methods to solve Schrödinger equation for atoms and molecules which help to reveal the physico-chemical process and properties of various known/unknown materials. Designing the efficient probe to sense the heavy metals is a crucial process in chemistry. And, during this energy crisis, to find the effective conversion materials for water splitting is an important approach. The density functional theory (DFT) is a powerful tool to identify such materials and made great achievements in the field of heavy metal chemosensor and photocatalysis. Particularly, DFT helps to design the chemosensor for the effective sensor applications. The universe is moving towards the exhaustion of fossil fuels in a decade and so on, DFT plays a vital role to find the green energetic alternative to fossil fuel which is the Hydrogen energy. This book chapter will focus on the application of DFT deliberately on the heavy metal sensors and hydrogen evolution reaction.

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