Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100)

Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts

(2021) Geng Sun et al.   ACS Catalysis

Effects of alumina phases on the structure and performance of VOx/Al2O3 catalysts in non-oxidative propane dehydrogenation

(2021) Yu-Ling Shan et al.   Molecular Catalysis

Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

(2021) Wenbo Xie et al.   ACS Catalysis

Fabrication of Isolated VOx Sites on Alumina for Highly Active and Stable Non-Oxidative Dehydrogenation

(2021) Ting Zhang et al.   Journal of Physical Chemistry C

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

(2021) Ryan T. Hannagan et al.   SCIENCE

Ensembles of Metastable States Govern Heterogeneous Catalysis on Dynamic Interfaces

(2020) Zisheng Zhang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis

(2020) Xiao Jiang et al.   CHEMICAL REVIEWS

First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates

(2020) Bingbing Zhang et al.   CHEMISTRY OF MATERIALS

Single-atom Pt in intermetallics as an ultrastable and selective catalyst for propane dehydrogenation

(2020) Yuki Nakaya et al.   Nature Communications

Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification

(2020) Jin Yu et al.   ACS Applied Materials & Interfaces

On the structure of γ-Al2O3

(2020) R. Prins   JOURNAL OF CATALYSIS

Structure–Performance Relationships for Propane Dehydrogenation over Aluminum Supported Vanadium Oxide

(2019) Chuanye Xiong et al.   ACS Catalysis

Hydroxyl-Mediated Non-oxidative Propane Dehydrogenation over VO x /γ-Al2 O3 Catalysts with Improved Stability

(2018) Zhi-Jian Zhao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity

(2018) Geng Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Breaking the scaling relationship via thermally stable Pt/Cu single atom alloys for catalytic dehydrogenation

(2018) Guodong Sun et al.   Nature Communications

Structure–Activity Relationships in Alkane Dehydrogenation on γ-Al2O3: Site-Dependent Reactions

(2018) Mudit Dixit et al.   ACS Catalysis

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nature of the Active Sites of VOx/Al2O3 Catalysts for Propane Dehydrogenation

(2016) Gang Liu et al.   ACS Catalysis

Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces

(2015) Hui Fu et al.   Journal of Physical Chemistry C

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

(2014) Jesper J. H. B. Sattler et al.   CHEMICAL REVIEWS

A genetic algorithm for first principles global structure optimization of supported nano structures

(2014) Lasse B. Vilhelmsen et al.   JOURNAL OF CHEMICAL PHYSICS

Critical Literature Review of the Kinetics for the Oxidative Dehydrogenation of Propane over Well-Defined Supported Vanadium Oxide Catalysts

(2014) C. A. Carrero et al.   ACS Catalysis

From γ-alumina to supported platinum nanoclusters in reforming conditions: 10years of DFT modeling and beyond

(2013) Pascal Raybaud et al.   JOURNAL OF CATALYSIS

An adaptive genetic algorithm for crystal structure prediction

(2013) S Q Wu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74

(2012) Lasse B. Vilhelmsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Systematic Study ofAu6toAu12Gold Clusters on MgO(100)FCenters Using Density-Functional Theory

(2012) Lasse B. Vilhelmsen et al.   PHYSICAL REVIEW LETTERS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY