Synergizing Cu Dimer and N atoms in Graphene Towards an Active Catalyst for Hydrogen Evolution Reaction

First Principles ◽

Active Catalyst ◽

Single Atom ◽

First Principles Calculations

Moving forward from single atom catalysts, here we propose Cu mers coordinated with N atoms in graphene as a potential catalyst for hydrogen evolution reaction (HER) using first-principles calculations. Our...

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

Journal of Materials Chemistry A ◽

10.1039/c9ta08612a ◽

2020 ◽

Vol 8 (3) ◽

pp. 1307-1314 ◽

Cited By ~ 5

Author(s):

Abdul Jalil ◽

Zhiwen Zhuo ◽

Zhongti Sun ◽

Fang Wu ◽

Chuan Wang ◽

...

Keyword(s):

Catalytic Activity ◽

Hydrogen Evolution ◽

First Principles ◽

Carrier Mobility ◽

Catalytic Properties ◽

Structure Stability ◽

High Catalytic Activity ◽

Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

Fabrication of Robust Hydrogen Evolution Reaction Electrocatalyst Using Ag2Se by Vacuum Evaporation

Nanomaterials ◽

10.3390/nano9101460 ◽

2019 ◽

Vol 9 (10) ◽

pp. 1460

Author(s):

Sajjad Hussain ◽

Jinwoong Chae ◽

Kamran Akbar ◽

Dhanasekaran Vikraman ◽

Linh Truong ◽

...

Keyword(s):

Hydrogen Evolution ◽

First Principles ◽

Hydrogen Adsorption ◽

Hydrogen Generation ◽

Low Cost ◽

Electrochemical Surface Area ◽

Complex Catalyst ◽

Catalyst Synthesis

Much research has been done on reliable and low-cost electrocatalysts for hydrogen generation by water splitting. In this study, we synthesized thin films of silver selenide (Ag2Se) using a simple thermal evaporation route and demonstrated their electrocatalytic hydrogen evolution reaction (HER) activity. The Ag2Se catalysts show improved electrochemical surface area and good HER electrocatalytic behavior (367 mV overpotential @ 10 mA·cm−2, exchange current density: ~1.02 × 10−3 mA·cm−2, and Tafel slope: 53 mV·dec−1) in an acidic medium). The reliability was checked in 0.5 M sulfuric acid over 20 h. Our first-principles calculations show the optimal energy of hydrogen adsorption, which is consistent with experimental results. The works could be further extended for finding a new catalyst by associating the selenide, sulfide or telluride-based materials without complex catalyst synthesis procedures.

First-principles investigation of the hydrogen evolution reaction of transition metal phosphides CrP, MnP, FeP, CoP, and NiP

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04789a ◽

2020 ◽

Author(s):

Ta-Wei Wang ◽

Tan-Ling Wang ◽

Wan-Jou Chou ◽

Li-Fan Wu ◽

Shi-Hsin Lin

Keyword(s):

Transition Metal ◽

Hydrogen Evolution ◽

First Principles ◽

Metal Phosphides ◽

Transition Metal Phosphides

We comprehensively investigated the hydrogen evolution reaction (HER) activity of a series of transition metal phosphides MP (M = Cr, Mn, Fe, Co, and Ni) using first-principles calculations. The free...

Basal plane activation in monolayer MoTe2 for the hydrogen evolution reaction via phase boundaries

Journal of Materials Chemistry A ◽

10.1039/d0ta06165d ◽

2020 ◽

Vol 8 (37) ◽

pp. 19522-19532

Author(s):

Yiqing Chen ◽

Pengfei Ou ◽

Xiaohan Bie ◽

Jun Song

Keyword(s):

Transition Metal ◽

Hydrogen Evolution ◽

First Principles ◽

Basal Plane ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

Phase Boundaries ◽

Metal Dichalcogenides

The 2H/1T′ phase boundary activated hydrogen evolution reaction on two-dimensional transition metal dichalcogenides is well studied by comprehensive first-principles calculations.

Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.09.173 ◽

2021 ◽

Author(s):

Wei-Che Tseng ◽

Chia-Wei Chang ◽

Chao-Cheng Kaun ◽

Yen-Hsun Su

Keyword(s):

Hydrogen Evolution ◽

First Principles ◽

Metal Nanoparticle ◽

Catalytic Hydrogen ◽

Catalytic Hydrogen Evolution

Wrinkle facilitated hydrogen evolution reaction of vacancy-defected transition metal dichalcogenide monolayers

Nanoscale ◽

10.1039/d1nr06417g ◽

2021 ◽

Author(s):

Mingjie Pu ◽

Yufeng Guo ◽

Wanlin Guo

Keyword(s):

Hydrogen Production ◽

Transition Metal ◽

Hydrogen Evolution ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

Transition Metal Dichalcogenide ◽

Catalytic Activities ◽

Metal Dichalcogenides

Utilizing transition metal dichalcogenides (TMDs) as catalysts in hydrogen evolution reaction (HER) exhibits a promising prospect for hydrogen production. Here by first-principles calculations we reveal that the catalytic activities of...

C2N: an excellent catalyst for the hydrogen evolution reaction

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05022h ◽

2018 ◽

Vol 20 (44) ◽

pp. 27970-27974 ◽

Cited By ~ 14

Author(s):

Song Yu ◽

Yong-Chao Rao ◽

Hong-Hui Wu ◽

Xiang-Mei Duan

Keyword(s):

Hydrogen Evolution ◽

First Principles ◽

Catalytic Performance ◽

Metal Free

Based on first-principles calculations, we study the hydrogen evolution reaction (HER) on metal-free C2N and make efforts to improve its catalytic performance.

Effects of a Ni cocatalyst on the photocatalytic hydrogen evolution reaction of anatase TiO2 by first-principles calculations

New Journal of Chemistry ◽

10.1039/c9nj06398f ◽

2020 ◽

Vol 44 (14) ◽

pp. 5428-5437 ◽

Cited By ~ 2

Author(s):

Ping Zhuang ◽

Haiying Yue ◽

Hao Dong ◽

Xin Zhou

Keyword(s):

Free Energy ◽

Hydrogen Evolution ◽

Gibbs Free Energy ◽

First Principles ◽

Anatase Tio2 ◽

Photocatalytic Hydrogen Evolution

Loading Nin clusters on anatase TiO2 surfaces remarkably reduces the Gibbs free energy of the photocatalytic hydrogen evolution reaction.

Intercalated complexes of 1T′-MoS2 nanosheets with alkylated phenylenediamines as excellent catalysts for electrochemical hydrogen evolution

Journal of Materials Chemistry A ◽

10.1039/c8ta11085a ◽

2019 ◽

Vol 7 (5) ◽

pp. 2334-2343 ◽

Cited By ~ 12

Author(s):

In Hye Kwak ◽

Ik Seon Kwon ◽

Hafiz Ghulam Abbas ◽

Jaemin Seo ◽

Gabin Jung ◽

...

Keyword(s):

Catalytic Activity ◽

Hydrogen Evolution ◽

First Principles ◽

Two Dimensional ◽

Mos2 Nanosheets

Two-dimensional 1T′ phase MoS2 that was intercalated with a series of alkylated p-phenylenediamines exhibits excellent catalytic activity toward hydrogen evolution reaction, supported by first-principles calculations.