Design of Single-Atom and Frustrated-Lewis-Pair dual active sites for direct conversion of CH4 and CO2 to acetic acid

Insight into Acetic Acid Synthesis from the Reaction of CH4 and CO2

(2021) Chunyan Tu et al.   ACS Catalysis

Review of Plasma-Assisted Catalysis for Selective Generation of Oxygenates from CO2 and CH4

(2020) Shuang Liu et al.   ACS Catalysis

Theoretical Studies on the Stability and Reactivity of the Metal-Doped CeO2(100) Surface: Toward H2 Dissociation and Oxygen Vacancy Formation

(2020) Wei Zhang et al.   LANGMUIR

Methane Activation on Metal-Doped (111) and (100) Ceria Surfaces with Charge-Compensating Oxygen Vacancies

(2020) Giulia Righi et al.   Journal of Physical Chemistry C

Micro-kinetics of non-oxidative methane coupling to ethylene over Pt/CeO2 catalyst

(2020) David Bajec et al.   CHEMICAL ENGINEERING JOURNAL

Spontaneous Formation of Asymmetric Oxygen Vacancies in Transition-Metal-Doped CeO2 Nanorods with Improved Activity for Carbonyl Sulfide Hydrolysis

(2020) Shunzheng Zhao et al.   ACS Catalysis

Simultaneous Activation of CH4 and CO2 for Concerted C–C Coupling at Oxide–Oxide Interfaces

(2019) Yuntao Zhao et al.   ACS Catalysis

Dynamic Frustrated Lewis Pairs on Ceria for Direct Nonoxidative Coupling of Methane

(2019) Zheng-Qing Huang et al.   ACS Catalysis

Catalysis Enabled by Plasma Activation of Strong Chemical Bonds: A Review

(2019) Prateek Mehta et al.   ACS Energy Letters

Interfacial Frustrated Lewis Pairs of CeO2 Activate CO2 for Selective Tandem Transformation of Olefins and CO2 into Cyclic Carbonates

(2019) Sai Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct conversion of CO2 and CH4 into liquid chemicals by plasma-catalysis

(2019) Di Li et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Mechanistic insight into the quantitative synthesis of acetic acid by direct conversion of CH 4 and CO 2 : An experimental and theoretical approach

(2018) Raghavendra Shavi et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Nanoceria-Supported Single-Atom Platinum Catalysts for Direct Methane Conversion

(2018) Pengfei Xie et al.   ACS Catalysis

Highly Active and Stable CH4 Oxidation by Substitution of Ce4+ by Two Pd2+ Ions in CeO2(111)

(2018) Ya-Qiong Su et al.   ACS Catalysis

Metal-doped ceria nanoparticles: stability and redox processes

(2017) Alberto Figueroba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solid frustrated-Lewis-pair catalysts constructed by regulations on surface defects of porous nanorods of CeO2

(2017) Sai Zhang et al.   Nature Communications

Understanding All-Solid Frustrated-Lewis-Pair Sites on CeO2 from Theoretical Perspectives

(2017) Zheng-Qing Huang et al.   ACS Catalysis

Stable Pd-Doped Ceria Structures for CH4 Activation and CO Oxidation

(2017) Ya-Qiong Su et al.   ACS Catalysis

Density Functional Theory (DFT) Study To Unravel the Catalytic Properties of M-Exchanged MFI, (M = Be, Co, Cu, Mg, Mn, Zn) for the Conversion of Methane and Carbon Dioxide to Acetic Acid

(2017) Brian D. Montejo-Valencia et al.   ACS Catalysis

Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO 2

(2016) John J. Carey et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic Structure of Zn+-Modified Zeolite: A Density Functional Theory Study of Ferrierite

(2016) Lubomir Benco   Journal of Physical Chemistry C

Direct C–C Coupling of CO2 and the Methyl Group from CH4 Activation through Facile Insertion of CO2 into Zn–CH3 σ-Bond

(2016) Yuntao Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite

(2016) Zhi-Jian Zhao et al.   ACS Catalysis

Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites

(2016) Ambarish R. Kulkarni et al.   ACS Catalysis

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

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

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Adsorption of CO2 at ZnO: A Surface Structure Effect from DFT+U Calculations

(2013) Qian-Lin Tang et al.   Journal of Physical Chemistry C

Mechanistic Insight into the Formation of Acetic Acid from the Direct Conversion of Methane and Carbon Dioxide on Zinc-Modified H–ZSM-5 Zeolite

(2013) Jian-Feng Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The interaction mechanism of CO2 with CH3 and H on Cu (111) surface in synthesis of acetic acid from CH4/CO2: A DFT study

(2012) Riguang Zhang et al.   APPLIED CATALYSIS A-GENERAL

Periodic trends of oxygen vacancy formation and C–H bond activation over transition metal-doped CeO2 (111) surfaces

(2012) Matthew D. Krcha et al.   JOURNAL OF CATALYSIS

Many competing ceria (110) oxygen vacancy structures: From small to large supercells

(2012) Jolla Kullgren et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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