Two-dimensional Pd3P2S8 semiconductors as photocatalysts for the solar-driven oxygen evolution reaction: a theoretical investigation

2018 ◽  
Vol 6 (46) ◽  
pp. 23495-23501 ◽  
Author(s):  
Yu Jing ◽  
Thomas Heine
Keyword(s):  
Oxygen Evolution ◽  
Theoretical Investigation ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Two Dimensional ◽  
First Principles Calculations

On the basis of first principles calculations, we propose Pd3P2S8 monolayer and bilayer, two-dimensional semiconductors, whose layered bulk parent crystals are experimentally reported, as promising photocatalysts for the solar-driven oxygen evolution reaction.

First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

2021 ◽  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin
Keyword(s):  
Renewable Energy ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Energy Applications ◽  
Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

scholarly journals Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes

2018 ◽  
Vol 54 (36) ◽  
pp. 4625-4628
Author(s):  
Santosh K. Suram ◽  
Lan Zhou ◽  
Aniketa Shinde ◽  
Qimin Yan ◽  
Jie Yu ◽  
...  
Keyword(s):  
Band Gap ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Manganese Oxides ◽  
Band Alignment ◽  
First Principles Calculations ◽  
Solar Fuel ◽  
Nickel Manganese

Combinatorial photoelectrochemistry combined with first principles calculations demonstrate that NiMnO3 and its mixture with Ni6MnO8 are photoanodes with phenomenal absorptivity and band alignment to the oxygen evolution reaction.

scholarly journals Theoretical investigation of various aspects of two dimensional holey boroxine, B3O3

RSC Advances ◽  
2019 ◽  
Vol 9 (64) ◽  
pp. 37526-37536 ◽  
Author(s):  
Saif Ullah ◽  
Pablo A. Denis ◽  
Fernando Sato
Keyword(s):  
Theoretical Investigation ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Stable Material

2D boroxine is a stable material with outstanding properties which warrant its use in different applications such as sensing and optoelectronics, as revealed by first principles calculations.

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

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