| 1 |
2020 |
A superior Fe-V-Ti catalyst with high activity and SO2 resistance for the selective catalytic reduction of NOx with NH3. |
--- |
| 2 |
2020 |
Preparation of Mesoporous Mn-Ce-Ti-O Aerogels by a One-Pot Sol-Gel Method for Selective Catalytic Reduction of NO with NH3. |
L-H, SCR |
| 3 |
2019 |
An effective approach for tuning catalytic activity of C3N nanosheets: Chemical-doping with the Si atom. |
L-H, NER |
| 4 |
2019 |
Effect of adsorption properties of phosphorus-doped TiO2 nanotubes on photocatalytic NO removal. |
L-H, PCO |
| 5 |
2019 |
Effect of iron loading on the performance and structure of Fe/ZSM-5 catalyst for the selective catalytic reduction of NO with NH3. |
DRIFTS, H2-TPR, SCR |
| 6 |
2019 |
Eley Rideal recombination of hydrogen atoms on Cu(111): Quantitative role of electronic excitation in cross sections and product distributions. |
EHPs |
| 7 |
2019 |
Formation Mechanism, Geometric Stability and Catalytic Activity of a Single Iron Atom Supported on N-Doped Graphene. |
DFT, L-H |
| 8 |
2019 |
Metal organic frameworks-assisted fabrication of CuO/Cu2O for enhanced selective catalytic reduction of NOx by NH3 at low temperatures. |
MOFs |
| 9 |
2019 |
Novel metal-organic framework supported manganese oxides for the selective catalytic reduction of NOx with NH3: Promotional role of the support. |
L-H, MOFs, SCR |
| 10 |
2019 |
Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation. |
CN, L-H, SACs, TER |
| 11 |
2019 |
Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation. |
L-H, SACs, TER |
| 12 |
2019 |
Theoretical investigation of oxidation of NO (NO+ O2 → NO2) on surfaces of nickel-doped nanocages (Ni-C60 and Ni-B30N30). |
L-H |
| 13 |
2018 |
A computational study of CO oxidation reactions on metal impurities in graphene divacancies. |
L-H, TER |
| 14 |
2018 |
A study on the NH3-SCR performance and reaction mechanism of a cost-effective and environment-friendly black TiO2 catalyst. |
--- |
| 15 |
2018 |
Catalytic CO oxidation on B-doped and BN co-doped penta-graphene: a computational study. |
DFT, L-H, TER |
| 16 |
2018 |
Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation. |
L-H, TM-TCNQ |
| 17 |
2018 |
Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation. |
DFT, L-H |
| 18 |
2018 |
First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene. |
L-H |
| 19 |
2018 |
Formation of H2 on graphene using Eley-Rideal and Langmuir-Hinshelwood processes. |
DFT, L-H |
| 20 |
2018 |
In Situ DRIFTS Studies of NH₃-SCR Mechanism over V₂O₅-CeO₂/TiO₂-ZrO₂ Catalysts for Selective Catalytic Reduction of NOx. |
Ti-Zr |
| 21 |
2018 |
Theoretical Study of Ability of Boron Nitride Nanocone to Oxidation of Sulfur Monoxide. |
BNNC, L-H, SO |
| 22 |
2018 |
TiC and TiN supported platinum monolayer as high-performance catalysts for CO oxidation: A DFT study. |
L-H |
| 23 |
2018 |
Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation. |
L-H |
| 24 |
2018 |
Tuning the adsorption and interaction of CO and O2 on graphene-like BC3-supported non-noble metal atoms. |
L-H, MA-BC3 |
| 25 |
2017 |
Energy Transfer Dynamics of Formate Decomposition on Cu(110). |
Ts |
| 26 |
2017 |
Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K. |
AIMmuD, RDS, RHE |
| 27 |
2017 |
Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells. |
ORR, QM, RDS |
| 28 |
2017 |
Mechanisms of Hydrogen-Assisted CO2 Reduction on Nickel. |
HA |
| 29 |
2017 |
The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation. |
di, L-H, SW, SWCNT |
| 30 |
2017 |
Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene. |
--- |
| 31 |
2016 |
A comparative theoretical study of CO oxidation reaction by O2 molecule over Al- or Si-decorated graphene oxide. |
GO |
| 32 |
2016 |
CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study. |
h-BN, L-H, TER |
| 33 |
2016 |
CO Oxidation Prefers the Eley-Rideal or Langmuir-Hinshelwood Pathway: Monolayer vs Thin Film of SiC. |
L-H |
| 34 |
2016 |
The CO oxidation mechanism on the W(111) surface and the W helical nanowire investigated by the density functional theory calculation. |
DFT, LDOS, MEPs, NEB |
| 35 |
2015 |
A Comparative Study of CO Oxidation on Nitrogen- and Phosphorus-Doped Graphene. |
L-H |
| 36 |
2015 |
CO oxidation catalyzed by neutral and anionic Cu20 clusters: relationship between charge and activity. |
L-H |
| 37 |
2015 |
Graphyne-supported single Fe atom catalysts for CO oxidation. |
DFT, DOS, SACs |
| 38 |
2015 |
Kinetic analysis of interaction between N atoms and O-covered Ru(0001). |
--- |
| 39 |
2015 |
The CO oxidation mechanism on small Pd clusters. A theoretical study. |
L-H |
| 40 |
2015 |
Ultrasound assisted synthesis of methyl butyrate using heterogeneous catalyst. |
LHH W |
| 41 |
2014 |
A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation. |
BOMD, L-H |
| 42 |
2014 |
Dynamics of H2 Eley-Rideal abstraction from W(110): sensitivity to the representation of the molecule-surface potential. |
CRP, FPLEPS, PES |
| 43 |
2014 |
Formation and catalytic activity of Pt supported on oxidized graphene for the CO oxidation reaction. |
EG, L-H, OD, OG |
| 44 |
2014 |
Graphdiyne as a metal-free catalyst for low-temperature CO oxidation. |
DFT, ORRs |
| 45 |
2014 |
Mathematical modelling and computational study of two-dimensional and three-dimensional dynamics of receptor-ligand interactions in signalling response mechanisms. |
L-H |
| 46 |
2014 |
The superior catalytic CO oxidation capacity of a Cr-phthalocyanine porous sheet. |
L-H, TMs |
| 47 |
2014 |
Theoretical study of the catalytic CO oxidation by Pt catalyst supported on Ge-doped grapheme. |
L-H |
| 48 |
2013 |
h-BN monolayer on the Ni(111) surface: a potential catalyst for oxidation. |
h-BN |
| 49 |
2013 |
Plasma driven ammonia decomposition on a Fe-catalyst: eliminating surface nitrogen poisoning. |
--- |
| 50 |
2013 |
Single layer of polymeric cobalt phthalocyanine: promising low-cost and high-activity nanocatalysts for CO oxidation. |
L-H, Pc |
| 51 |
2012 |
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene. |
L-H |
| 52 |
2012 |
CO oxidation catalyzed by silver nanoclusters: mechanism and effects of charge. |
L-H |
| 53 |
2012 |
Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100). |
--- |
| 54 |
2010 |
First-principle calculations on CO oxidation catalyzed by a gold nanoparticle. |
DFT, L-H |
| 55 |
2009 |
Effect of adsorbate mass on an Eley-Rideal reaction. Reactive scattering of Cs+ from noble gases and N2 adsorbed on Ru(0001) surfaces at hyperthermal energy. |
RIS |
| 56 |
2009 |
Oxidative desulfurization: kinetic modelling. |
L-H, LDH, LMA |
| 57 |
2006 |
Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case. |
CI, CID |
| 58 |
2005 |
Quasiclassical study of Eley-Rideal and hot atom reactions of H atoms with Cl adsorbed on a Au(111) surface. |
HA, L-H |
| 59 |
2004 |
Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case. |
HA |
| 60 |
2001 |
Various aspects of the constraints imposed on the photochemistry of systems in porous silica. |
CT, L-H |
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