Comparable Catalytic Activity of a Low-Cost Catalyst IrO2/TiO2 for Methane Conversion- A Density Functional Theory Study

2021 ◽  
pp. 151938
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Hou-Jen Lai ◽  
Yu-Chih Chen ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Methane Conversion ◽  
Density Functional ◽  
Low Cost ◽  
Density Functional Theory Study ◽  
Functional Theory

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

2017 ◽  
Vol 19 (26) ◽  
pp. 17449-17460 ◽  
Author(s):  
Guixia Li ◽  
Lianming Zhao ◽  
Houyu Zhu ◽  
Xiuping Liu ◽  
Huifang Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Energy Barrier ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Promotion Effect ◽  
Thiophene Hydrodesulfurization ◽  
Bond Scission ◽  
Insight Into

Surface S shows a promotion effect on the HDS catalytic activity of MoP(010) by lowering the C–S bond scission energy barrier.

Structure and catalytic activity of a newly proposed titanium species in a Ti-YNU-1 zeolite: a density functional theory study

2017 ◽  
Vol 7 (18) ◽  
pp. 4105-4114 ◽  
Author(s):  
Mengzhao Li ◽  
Yichen Wang ◽  
Yue Wu ◽  
Meiqi Wang ◽  
Danhong Zhou
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Zeolite A ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory was applied to investigate the structure of the framework titanium (Ti) species in the Ti-YNU-1 zeolite, and to evaluate its catalytic activity for 1-hexene epoxidation with H2O2 as the oxidant.

scholarly journals Metal–bipyridine complexes as electrocatalysts for the reduction of CO2: a density functional theory study

2019 ◽  
Vol 21 (42) ◽  
pp. 23742-23748
Author(s):  
Peng Zhang ◽  
Xuejing Yang ◽  
Xiuli Hou ◽  
Xuejian Xu ◽  
Beibei Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reduction Of Co2

The transition metal determines the catalytic activity of M(bpy)(CO)4. Re(bpy)(CO)4 and Mn(bpy)(CO)4 exhibit better catalytic activity due to the weaker adsorption strength of CO.

scholarly journals Platinum single-atom adsorption on graphene: a density functional theory study

2019 ◽  
Vol 1 (3) ◽  
pp. 1165-1174 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Yuji Hamamoto ◽  
Suprijadi Suprijadi ◽  
Yoshitada Morikawa ◽  
Ikutaro Hamada
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Active Sites ◽  
Density Functional ◽  
Precious Metals ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Single Atoms ◽  
Graphene Edge

Single-atom catalysis, which utilizes single atoms as active sites, is one of promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Here by means of density functional theory based thermodynamics we show that the single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge.

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