Exploring the mechanism of water-splitting reaction in NiOx/β-Ga2O3 photocatalysts by first-principles calculations

2016 ◽  
Vol 18 (16) ◽  
pp. 11111-11119 ◽  
Author(s):  
Xin Zhou ◽  
Hao Dong ◽  
Ai-Min Ren
Keyword(s):  
Free Energy ◽  
Water Splitting ◽  
First Principles ◽  
Oxidation Reaction ◽  
First Principles Calculations ◽  
Water Reduction ◽  
Reduction And Oxidation

Loading NiOx clusters onto the β-Ga2O3(100) surface reduces the free energy of photocatalytic water reduction and oxidation reaction, respectively.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28484-28488 ◽  
Author(s):  
Dandan Wang ◽  
DongXue Han ◽  
Lei Liu ◽  
Li Niu
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

Designing efficient doped NiOOH catalysts for water splitting with first principles calculations

2016 ◽  
Vol 1 (5) ◽  
pp. 911-916 ◽  
Author(s):  
Jeremie Zaffran ◽  
Maytal Caspary Toroker
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation aid

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Siraj Sultan ◽  
Miran Ha ◽  
Dong Yeon Kim ◽  
Jitendra N. Tiwari ◽  
Chang Woo Myung ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
High Current Density ◽  
Cost Effective ◽  
Great Promise ◽  
First Principles Calculations ◽  
High Turnover ◽  
Faradaic Efficiency ◽  
Reduced Graphene

AbstractFor efficient water splitting, it is essential to develop inexpensive and super-efficient electrocatalysts for the oxygen evolution reaction (OER). Herein, we report a phosphate-based electrocatalyst [Fe3Co(PO4)4@reduced-graphene-oxide(rGO)] showing outstanding OER performance (much higher than state-of-the-art Ir/C catalysts), the design of which was aided by first-principles calculations. This electrocatalyst displays low overpotential (237 mV at high current density 100 mA cm−2 in 1 M KOH), high turnover frequency (TOF: 0.54 s−1), high Faradaic efficiency (98%), and long-term durability. Its remarkable performance is ascribed to the optimal free energy for OER at Fe sites and efficient mass/charge transfer. When a Fe3Co(PO4)4@rGO anodic electrode is integrated with a Pt/C cathodic electrode, the electrolyzer requires only 1.45 V to achieve 10 mA cm−2 for whole water splitting in 1 M KOH (1.39 V in 6 M KOH), which is much smaller than commercial Ir-C//Pt-C electrocatalysts. This cost-effective powerful oxygen production material with carbon-supporting substrates offers great promise for water splitting.

Two-dimensional penta-SiAs2: a potential metal-free photocatalyst for overall water splitting

2020 ◽  
Vol 8 (34) ◽  
pp. 11980-11987
Author(s):  
Kai Zheng ◽  
Heping Cui ◽  
Houcai Luo ◽  
Jiabing Yu ◽  
Shaogang Wang ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Metal Free ◽  
Overall Water Splitting

We thoroughly investigated the photocatalytic performance of novel 2D penta-SiAs2 as an efficient photocatalyst based on first-principles calculations.

Exploring the mechanism of Ta3N5/KTaO3 photocatalyst for overall water splitting by first-principles calculations

2021 ◽  
Vol 56 ◽  
pp. 353-364
Author(s):  
Yanxia Ma ◽  
Yumeng Fo ◽  
Miaomiao Wang ◽  
Xixi Liang ◽  
Hao Dong ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Overall Water Splitting

scholarly journals Cluster size and composition dependent water deprotonation by free manganese oxide clusters

2016 ◽  
Vol 18 (23) ◽  
pp. 15727-15737 ◽  
Author(s):  
Sandra M. Lang ◽  
Thorsten M. Bernhardt ◽  
Denis M. Kiawi ◽  
Joost M. Bakker ◽  
Robert N. Barnett ◽  
...  
Keyword(s):  
Manganese Oxide ◽  
Water Splitting ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Cluster Size ◽  
First Principles Calculations ◽  
Future Design ◽  
Basic Concepts ◽  
Molecular Catalysts ◽  
Artificial Water

Vibrational spectroscopy and first-principles calculations reveal basic concepts of the interaction between manganese oxide clusters and water which could aid the future design of artificial water-splitting molecular catalysts.

2D-HfS2as an efficient photocatalyst for water splitting

2016 ◽  
Vol 6 (17) ◽  
pp. 6605-6614 ◽  
Author(s):  
Deobrat Singh ◽  
Sanjeev K. Gupta ◽  
Yogesh Sonvane ◽  
Ashok Kumar ◽  
Rajeev Ahuja
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations

Using first principles calculations we have systematically investigated the structural, electronic and vibrational properties of HfS2monolayers in both hexagonal (1H) and trigonal (1T) phases.

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