scholarly journals DFT Study of the Decomposition Mechanism of H2S on V-decorated Ti2CO2 Single-Atom Catalyst

2020 ◽  
Vol 0 (0) ◽  
pp. 2007086-0
Author(s):  
Junhui Zhou ◽  
Zhimin Ao ◽  
Taicheng An
Keyword(s):  
Decomposition Mechanism ◽  
Dft Study ◽  
Single Atom

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.

DFT study of bio-oil decomposition mechanism on a Co stepped surface: Acetic acid as a model compound

2015 ◽  
Vol 40 (1) ◽  
pp. 330-339 ◽  
Author(s):  
Xinbao Li ◽  
Shurong Wang ◽  
Yingying Zhu ◽  
Guohua Yang ◽  
Pengjun Zheng
Keyword(s):  
Acetic Acid ◽  
Model Compound ◽  
Decomposition Mechanism ◽  
Dft Study ◽  
Bio Oil ◽  
Stepped Surface

Simultaneous catalytic oxidation of nitric oxide and elemental mercury by single-atom Pd/g-C3N4 catalyst: A DFT study

2020 ◽  
Vol 488 ◽  
pp. 110901 ◽  
Author(s):  
Xiaoshuo Liu ◽  
Zhengyang Gao ◽  
Hanyu Huang ◽  
Ge Yan ◽  
Tianfang Huang ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Catalytic Oxidation ◽  
Elemental Mercury ◽  
Dft Study ◽  
Single Atom

Re-Co alloys and single-atom Re catalysts in ammonia synthesis: A DFT study

2021 ◽  
Vol 513 ◽  
pp. 111801
Author(s):  
Alexander R. Cholach ◽  
Anna A. Bryliakova
Keyword(s):  
Ammonia Synthesis ◽  
Dft Study ◽  
Single Atom ◽  
Co Alloys
Sign in / Sign up

Export Citation Format

Share Document