Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

Elucidating the mechanism and active site of the cyclohexanol dehydrogenation on copper-based catalysts: A density functional theory study

(2015) Ziyun Wang et al.   SURFACE SCIENCE

New design paradigm for heterogeneous catalysts

(2015) Aleksandra Vojvodic et al.   National Science Review

Activity and coke formation of nickel and nickel carbide in dry reforming: A deactivation scheme from density functional theory

(2014) Ziyun Wang et al.   JOURNAL OF CATALYSIS

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

(2013) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

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

Rational screening low-cost counter electrodes for dye-sensitized solar cells

(2013) Yu Hou et al.   Nature Communications

Architecture of PtCo Bimetallic Catalysts for Catalytic CO Oxidation

(2012) Hong Xu et al.   ChemCatChem

Bifunctional anode catalysts for direct methanol fuel cells

(2012) Jan Rossmeisl et al.   Energy & Environmental Science

An understanding of chemoselective hydrogenation on crotonaldehyde over Pt(111) in the free energy landscape: The microkinetics study based on first-principles calculations

(2011) Xiao-Ming Cao et al.   CATALYSIS TODAY

Catalytic hydrogenation of tertiary amides at low temperatures and pressures using bimetallic Pt/Re-based catalysts

(2011) R. Burch et al.   JOURNAL OF CATALYSIS

Synergetic Effect of Surface and Subsurface Ni Species at Pt−Ni Bimetallic Catalysts for CO Oxidation

(2011) Rentao Mu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interface-Confined Ferrous Centers for Catalytic Oxidation

(2010) Q. Fu et al.   SCIENCE

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Rate Control and Reaction Engineering

(2009) J. K. Norskov et al.   SCIENCE

A DFT study of the chain growth probability in Fischer–Tropsch synthesis

(2008) J CHENG et al.   JOURNAL OF CATALYSIS

A First-Principles Study of Oxygenates on Co Surfaces in Fischer−Tropsch Synthesis

(2008) Jun Cheng et al.   Journal of Physical Chemistry C

Chain Growth Mechanism in Fischer−Tropsch Synthesis:  A DFT Study of C−C Coupling over Ru, Fe, Rh, and Re Surfaces

(2008) Jun Cheng et al.   Journal of Physical Chemistry C

Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis

(2008) Jun Cheng et al.   Journal of Physical Chemistry C

Utilization of the Three-Dimensional Volcano Surface To Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis

(2008) Jun Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE