Two-dimensional vermiculite carried CuCoCe catalysts for CO-SCR in the presence of O2 and H2O: Experimental and DFT calculation
Z Liu, F Yu, K Pan, X Zhou, R Sun, J Tian, Y Wan… - Chemical Engineering …, 2021 - Elsevier
Abstract Two-dimensional (2D) materials have attracted tremendous attention as denitration
catalysts for the selective catalytic reduction (SCR) reaction. Here, we prepare two …
catalysts for the selective catalytic reduction (SCR) reaction. Here, we prepare two …
Theoretical insights into the mechanism of photocatalytic reduction of CO2 and water splitting over II-VI zinc chalcogenide semiconductor
S Hussain, X Yang, J Yang, Q Li - Materials Today Sustainability, 2024 - Elsevier
The reduction of greenhouse gas emissions and the energy problem, which have received a
lot of attention recently, can be addressed in substantial ways through photocatalytic carbon …
lot of attention recently, can be addressed in substantial ways through photocatalytic carbon …
Transition-metal‐doped ceria carried on two-dimensional vermiculite for selective catalytic reduction of NO with CO: experiments and density functional theory
Z Liu, F Yu, D Dong, R Gui, W Li, R Sun, Y Wan… - Applied Surface …, 2021 - Elsevier
Selective catalytic reduction (SCR) reduces oxynitrides from power plant and vehicle
emissions, and enhancements in efficiency would lessen pollution further. We prepared a …
emissions, and enhancements in efficiency would lessen pollution further. We prepared a …
TM-doped B12N12 nano-cage (TM= Mn, Fe) as a sensor for CO, NO, and NH3 gases: A DFT and TD-DFT study
Abstract The DFT-D3 and TD-DFT calculations at B3lyp/6-311+ g (d) level of the theory have
been employed to study the impact of TM (TM= Mn, Fe) doping as well as the adsorption of …
been employed to study the impact of TM (TM= Mn, Fe) doping as well as the adsorption of …
Morphology and orientation controlling of ZnO nanofibers via chemical bath deposition
J Zhu, Y Feng, B Dai, Y Qi - Materials Chemistry and Physics, 2023 - Elsevier
Growth of high-quality ZnO nanomaterials along specific orientations has still been a hot
issue nowadays. Here, ZnO nanofibers with various orientations have been demonstrated …
issue nowadays. Here, ZnO nanofibers with various orientations have been demonstrated …
NO adsorption on the Os, Ir, and Pt embedded tri-s-triazine based graphitic carbon nitride: A DFT study
In this work, we have studied the adsorption performance of NO gas in the pristine and Os, Ir
and Pt embedded gC 3 N 4 using the density functional theory calculations. It is found that …
and Pt embedded gC 3 N 4 using the density functional theory calculations. It is found that …
High-efficiency and selective capture of nitric oxide by fluorine-modified carbon nitride: A DFT investigation
Y Liu, X Cao, S Zhang, J Cao, A Zhang, S Zhang… - Applied Surface …, 2022 - Elsevier
Effective capture of NO molecule is of great significance for its environmental removal and
separation. In present work, theoretical calculations based on density functional theory …
separation. In present work, theoretical calculations based on density functional theory …
DFT study of the H2 molecules adsorption on pristine and Ni doped graphite surfaces
R Rodríguez-Quintana, G Carbajal-Franco… - Materials Letters, 2021 - Elsevier
The adsorption of H 2 on graphite is of great interest because this material is the most
abundant carbon polymorph, making it attractive for hydrogen storage. It is also known that …
abundant carbon polymorph, making it attractive for hydrogen storage. It is also known that …
[HTML][HTML] Effects of sputtering process and annealing on the microstructure, crystallization orientation and piezoelectric properties of ZnO films
Z Liu, Y Guo, S Li, Y Chen, K Deng, H Liu, S Guo… - Next Materials, 2025 - Elsevier
Ceramic piezoelectric films play a crucial role in sensors, acoustic wave devices, and micro-
electromechanical systems (MEMS) due to their superior piezoelectric properties. This study …
electromechanical systems (MEMS) due to their superior piezoelectric properties. This study …
DFT transition state study of the catalyzed oxidation of methane on SnO2 surfaces
EV Garcia, G Carbajal-Franco, OA López-Galán - Catalysis Today, 2022 - Elsevier
Abstract Along this research the (110),(101)(200) and (211) surfaces were chosen to be
studied by considering their atomic surface density. The surfaces were studied using …
studied by considering their atomic surface density. The surfaces were studied using …