A comparative investigation of penta-graphene and Pt single atom@penta-graphene in H2 and O2 detection: DFT study with assessment of the van der Waals density functionals

2020 ◽  
Vol 528 ◽  
pp. 147043
Author(s):  
Razieh Habibpour ◽  
Aidin Ahmadi ◽  
Mahdi Faghihnasiri ◽  
Parisa Amani
Keyword(s):  
Van Der Waals ◽  
Comparative Investigation ◽  
Dft Study ◽  
Single Atom ◽  
Density Functionals

scholarly journals Evaluation of van der Waals density functionals for layered materials

2018 ◽  
Vol 2 (3) ◽  
Author(s):  
Sherif Abdulkader Tawfik ◽  
Tim Gould ◽  
Catherine Stampfl ◽  
Michael J. Ford
Keyword(s):  
Van Der Waals ◽  
Layered Materials ◽  
Density Functionals

Ti decorated B8 as a potential hydrogen storage material: A DFT study with van der Waals corrections

2021 ◽  
Vol 765 ◽  
pp. 138277
Author(s):  
Pingping Liu ◽  
Yafei Zhang ◽  
Xiangjun Xu ◽  
Fangming Liu ◽  
Jibiao Li
Keyword(s):  
Hydrogen Storage ◽  
Van Der Waals ◽  
Dft Study ◽  
Hydrogen Storage Material ◽  
Storage Material

A single-atom catalyst of cobalt supported on a defective two-dimensional boron nitride material as a promising electrocatalyst for the oxygen reduction reaction: a DFT study

2019 ◽  
Vol 21 (13) ◽  
pp. 6900-6907 ◽  
Author(s):  
Chaofang Deng ◽  
Rongxing He ◽  
Wei Shen ◽  
Ming Li ◽  
Tao Zhang
Keyword(s):  
Boron Nitride ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Activation Barrier ◽  
Reduction Reaction ◽  
Dft Study ◽  
Single Atom ◽  
Two Dimensional ◽  
Nitride Material

Single cobalt atoms supported by a defective two-dimensional boron nitride material catalyze the ORR via a direct 4e− pathway with a largest activation barrier of 0.3 eV.

Sign in / Sign up

Export Citation Format

Share Document