Understanding the Product Selectivity of Syngas Conversion on ZnO Surfaces with Complex Reaction Network and Structural Evolution

Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2 – predictions from DFT+KMC

(2021) Takat B. Rawal et al.   JOURNAL OF CHEMICAL PHYSICS

Single-pass transformation of syngas into ethanol with high selectivity by triple tandem catalysis

(2020) Jincan Kang et al.   Nature Communications

CATKINAS : A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

(2020) Jianfu Chen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion

(2019) Sicong Ma et al.   Nature Catalysis

Shape-Selective Zeolites Promote Ethylene Formation from Syngas via a Ketene Intermediate

(2018) Feng Jiao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Direct Conversion of Syngas into Light Olefins over Zirconium-Doped Indium(III) Oxide and SAPO-34 Bifunctional Catalysts: Design of Oxide Component and Construction of Reaction Network

(2018) Junjie Su et al.   ChemCatChem

Direct Conversion of Syngas into Methyl Acetate, Ethanol, and Ethylene by Relay Catalysis via the Intermediate Dimethyl Ether

(2018) Wei Zhou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Size Effects of ZnO Nanoparticles in Bifunctional Catalysts for Selective Syngas Conversion

(2018) Na Li et al.   ACS Catalysis

Realizing and Recognizing Syngas-to-Olefins Reaction via a Dual-Bed Catalyst

(2018) Youming Ni et al.   ACS Catalysis

Search for reaction pathways with P-graphs and reaction blocks: methanation of carbon dioxide with hydrogen

(2017) Felipe A. Díaz-Alvarado et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis

(2017) Huiqing Song et al.   ACS Catalysis

Role of Manganese Oxide in Syngas Conversion to Light Olefins

(2017) Yifeng Zhu et al.   ACS Catalysis

Single-Pass Catalytic Conversion of Syngas into Olefins via Methanol

(2016) Unni Olsbye   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Surprised by selectivity

(2016) K. P. de Jong   SCIENCE

Selective conversion of syngas to light olefins

(2016) F. Jiao et al.   SCIENCE

Methylation of olefins with ketene in zeotypes and its implications for the direct conversion of syngas to light olefins: a periodic DFT study

(2016) Chuan-Ming Wang et al.   Catalysis Science & Technology

A new horizontal in C1 chemistry: Highly selective conversion of syngas to light olefins by a novel OX-ZEO process

(2016) Ye Wang   Journal of Energy Chemistry

Methanol to Olefins (MTO): From Fundamentals to Commercialization

(2015) Peng Tian et al.   ACS Catalysis

The role of copper particle size in low pressure methanol synthesis via CO2 hydrogenation over Cu/ZnO catalysts

(2015) Alejandro Karelovic et al.   Catalysis Science & Technology

Structural Evolution of Cu/ZnO Active Sites: From Reactive Environment to Ultrahigh Vacuum

(2014) Jianping Xiao et al.   ChemCatChem

Catalysts for Production of Lower Olefins from Synthesis Gas: A Review

(2013) Hirsa M. Torres Galvis et al.   ACS Catalysis

Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity

(2012) Unni Olsbye et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enumerating metabolic pathways for the production of heterologous target chemicals in chassis organisms

(2012) Pablo Carbonell et al.   BMC Systems Biology

Language-oriented rule-based reaction network generation and analysis: Description of RING

(2012) Srinivas Rangarajan et al.   COMPUTERS & CHEMICAL ENGINEERING

Activity and Synergy Effects on a Cu/ZnO(0001) Surface Studied Using First-Principle Thermodynamics

(2012) Jianping Xiao et al.   Journal of Physical Chemistry Letters

Computational tools for the synthetic design of biochemical pathways

(2012) Marnix H. Medema et al.   NATURE REVIEWS MICROBIOLOGY

Supported Iron Nanoparticles as Catalysts for Sustainable Production of Lower Olefins

(2012) H. M. Torres Galvis et al.   SCIENCE

Modification of the ZnO(0001)–Zn surface under reducing conditions

(2011) Erdni D. Batyrev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generation of light hydrocarbons through Fischer–Tropsch synthesis: Identification of potentially dominant catalytic pathways via the graph–theoretic method and energetic analysis

(2009) Yu-Chuan Lin et al.   COMPUTERS & CHEMICAL ENGINEERING

Towards the computational design of solid catalysts

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