Two-dimensional M2CO2/MoS2 (M = Ti, Zr and Hf) van der Waals heterostructures for overall water splitting: A density functional theory study

2020 ◽  
Vol 46 (9) ◽  
pp. 13377-13384
Author(s):  
Xuewen Xu ◽  
Xiaoli Ge ◽  
Xin Liu ◽  
Lanlan Li ◽  
Kun Fu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Overall Water Splitting

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.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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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