The important role of oxygen defect for NO gas-sensing behavior of α-Fe2O3 (0 0 1) surface: Predicted by density functional theory
F Li, C Shi, X Wang, G Cui, D Wang, L Chen - Computational Materials …, 2018 - Elsevier
Using density functional theory (DFT), we investigated and discussed the adsorption
characteristics, gas-sensing response and gas-sensing mechanism of NO molecule on α-Fe …
characteristics, gas-sensing response and gas-sensing mechanism of NO molecule on α-Fe …
Adsorption and sensing performance of CO, NO and O2 gas on Janus structure WSTe monolayer
H Dou, B Yang, X Hu, C Huo, X Wang, C Shi - … and Theoretical Chemistry, 2021 - Elsevier
Based on density functional theory (DFT), we investigate the adsorption and sensing
performance of CO, NO and O 2 gas on Janus WSTe monolayers with and without S-/Te …
performance of CO, NO and O 2 gas on Janus WSTe monolayers with and without S-/Te …
Surface Reactions and Catalytic Activities for Small Alcohols over LaMnO3(100) and La0.7Sr0.3MnO3(100): Dehydrogenation, Dehydration, and Oxidation
The surface chemistry and catalytic activity of small alcohols (methanol, ethanol, and propan-
2-ol) were studied over LaMnO3 (100) and La0. 7Sr0. 3MnO3 (100) thin films. The observed …
2-ol) were studied over LaMnO3 (100) and La0. 7Sr0. 3MnO3 (100) thin films. The observed …
CO Oxidation Catalytic Effects of Intrinsic Surface Defects in Rhombohedral LaMnO3
J Tapia‐P, Y Cao, J Gallego… - …, 2022 - Wiley Online Library
There is an ongoing effort to replace rare and expensive noble‐element catalysts with more
abundant and less expensive transition metal oxides. With this goal in mind, the intrinsic …
abundant and less expensive transition metal oxides. With this goal in mind, the intrinsic …
Theoretical study on NO x adsorption properties over the α-MnO 2 (110) surface
X Hao, X Song, K Li, C Wang, K Li, Y Li, X Sun… - RSC advances, 2020 - pubs.rsc.org
Herein, α-MnO2 was studied as an adsorbent for the removal of NOx (NO, NO2) derived
from flue gas. First-principles calculations based on the density functional theory (DFT) were …
from flue gas. First-principles calculations based on the density functional theory (DFT) were …
CO 2 sensing of La 0.875 Ca 0.125 FeO 3 in wet vapor: a comparison of experimental results and first-principles calculations
Experimental results show that with an increase of relative humidity, the resistance of La0.
875Ca0. 125FeO3 decreases at room temperature but increases at higher temperatures …
875Ca0. 125FeO3 decreases at room temperature but increases at higher temperatures …
Adsorption and gas-sensing characteristics of a stoichiometric α-Fe 2 O 3 (0 0 1) nano thin film for carbon dioxide and carbon monoxide with and without pre-adsorbed …
C Shi, Y Chen, H Liu, G Cui, L Ju, L Chen - RSC advances, 2016 - pubs.rsc.org
Herein, for the first time, the adsorption and gas-sensing characteristics of the CO2 and CO
molecules on a stoichiometric α-Fe2O3 (0 0 1) nano thin film with and without pre-adsorbed …
molecules on a stoichiometric α-Fe2O3 (0 0 1) nano thin film with and without pre-adsorbed …
Theoretical explanation of CO2 sensing characteristics and adsorption properties on SmCoO3 (0 0 1) surface
F Li, C Shi, J Hu - Computational Materials Science, 2017 - Elsevier
We investigate and discuss the gas-sensing and adsorption properties of CO 2 molecule on
orthorhombic structure SmCoO 3 (0 0 1) surface with two different terminated surfaces (SmO …
orthorhombic structure SmCoO 3 (0 0 1) surface with two different terminated surfaces (SmO …
Adsorption properties of NO molecules on the hexagonal LaCoO 3 (0 0 1) surface: a density functional theory study
Z Liu, Y Wang, H Gao - RSC Advances, 2017 - pubs.rsc.org
Six types of adsorption configurations, together with two different adsorption sites for NO
adsorption on LaCoO3, were investigated via density functional theory. There were two …
adsorption on LaCoO3, were investigated via density functional theory. There were two …
[HTML][HTML] NO2 在本征及改性的LaFeO3 (010) 表面的吸附研究
王鹤， 辛松， 张润洁 - Hans Journal of Chemical Engineering and …, 2019 - hanspub.org
基于密度泛函理论(DFT), 利用第一性原理研究了NO 2 分子在本征和掺杂的LaFeO 3 (010)
表面的吸附行为. 结果发现NO 2 分子和LaFeO 3 (010) 表面之间的最佳吸附反应发生在N …
表面的吸附行为. 结果发现NO 2 分子和LaFeO 3 (010) 表面之间的最佳吸附反应发生在N …