Two-dimensional Hf2CO2/GaN van der Waals heterostructure for overall water splitting: a density functional theory study

2021 ◽  
Author(s):  
Minghui Zhang ◽  
Ruihao Si ◽  
Xiaoyi Wu ◽  
Yao Dong ◽  
Kun Fu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Overall Water Splitting ◽  
Van Der Waals Heterostructure

Atomically thin PdSeO3 nanosheets: a promising 2D photocatalyst produced by quaternary ammonium intercalation and exfoliation

2020 ◽  
Vol 56 (41) ◽  
pp. 5504-5507 ◽  
Author(s):  
Xiuming Zhang ◽  
Jia Liu ◽  
Erhuang Zhang ◽  
Rongrong Pan ◽  
Yuemei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Quaternary Ammonium ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Dft Computations ◽  
Overall Water Splitting

In 2018, the two-dimensional (2D) PdSeO3 monolayer was predicted to be a highly promising photocatalyst for direct overall water splitting in the light of density functional theory (DFT) computations.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

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