A DFT + U study of acetylene selective hydrogenation over anatase supported PdaAgb(a + b = 4) cluster

Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study

(2013) Bo Yang et al.   JOURNAL OF CATALYSIS

A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster

(2012) Jie Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect

(2012) Jie Yang et al.   JOURNAL OF MOLECULAR MODELING

Effect of TiO2 support on the structural and electronic properties of PdmAgn clusters: a first-principles study

(2012) You Han et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation

(2012) Bo Yang et al.   ACS Catalysis

Density functional theory study of the effect of subsurface H, C, and Ag on C2H2 hydrogenation on Pd(111)

(2011) Pavithra Tiruppathi et al.   CATALYSIS TODAY

Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

(2011) Mazharul M. Islam et al.   Journal of Physical Chemistry C

How to Conceptualize Catalytic Cycles? The Energetic Span Model

(2010) Sebastian Kozuch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Automatic analysis of computed catalytic cycles

(2010) Andreas Uhe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations

(2009) Donghai Mei et al.   JOURNAL OF CATALYSIS

Oxygen vacancy induced ferromagnetism in rutile TiO2-x

(2009) Guang-bing Han et al.   Physica Status Solidi-Rapid Research Letters

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

(2008) Felix Studt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

(2008) Sebastian Kozuch et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nucleation and Growth of Palladium Clusters on Anatase TiO2(101) Surface: A First Principle Study

(2008) Jinli Zhang et al.   Journal of Physical Chemistry C

Charge Dynamics in Thermally and Doping Induced Insulator-Metal Transitions of(Ti1−xVx)2O3

(2008) M. Uchida et al.   PHYSICAL REVIEW LETTERS

The Roles of Subsurface Carbon and Hydrogen in Palladium-Catalyzed Alkyne Hydrogenation

(2008) D. Teschner et al.   SCIENCE