A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1−xO3)

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30530-30535 ◽  
Author(s):  
Qiuju Zhang ◽  
Baihai Li ◽  
Houyuan Wang ◽  
Yange Suo ◽  
Liang Chen
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Prototype System ◽  
Surface Oxygen ◽  
First Principles Calculations ◽  
Perovskite Catalyst ◽  
First Principles Study

In the present work, we investigated the structural and catalytic properties of a prototype system Pt-doped CaTiO3 by means of first principles calculations.

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

2017 ◽  
Vol 5 (32) ◽  
pp. 16653-16662 ◽  
Author(s):  
Sajjad Ali ◽  
Tianfu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotube ◽  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Gold Atom ◽  
Catalytic Performance ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Practical Strategy

Doping of supports is a practical strategy to tune the catalytic performance of a single Au atom in CO oxidation.

First principles study of CO oxidation on TiO2(110): The role of surface oxygen vacancies

2004 ◽  
Vol 120 (9) ◽  
pp. 4512-4516 ◽  
Author(s):  
Xueyuan Wu ◽  
Annabella Selloni ◽  
Saroj K. Nayak
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Surface Oxygen ◽  
First Principles Study

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Yusuke Sakakibara ◽  
Tatsuya Yokoi ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

First-principles study on the selective hydrogenation of the CO and CC bonds of acrolein on Pt–M–Pt (M = Pt, Cu, Ni, Co) surfaces

2020 ◽  
Vol 22 (26) ◽  
pp. 14645-14650
Author(s):  
Ting Fan ◽  
Mingying Sun ◽  
Yongfei Ji
Keyword(s):  
Selective Hydrogenation ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

Selective hydrogenation of the CO and CC bonds of acrolein on Pt–M–Pt (M = Pt, Cu, Ni, Co) surfaces has been investigated with first-principles calculations to understand the trends of the activity and selectivity of the reaction.

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

2020 ◽  
Vol 8 (3) ◽  
pp. 1307-1314 ◽  
Author(s):  
Abdul Jalil ◽  
Zhiwen Zhuo ◽  
Zhongti Sun ◽  
Fang Wu ◽  
Chuan Wang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Carrier Mobility ◽  
Catalytic Properties ◽  
Structure Stability ◽  
High Catalytic Activity ◽  
First Principles Calculations ◽  
Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

Sign in / Sign up

Export Citation Format

Share Document