Electronic fingerprints for diverse interactions of methanol with various Zn-based systems

Non‐oxidative Dehydrogenation of Methanol to Formaldehyde over Bulk β‐Ga 2 O 3

(2022) Mariia Merko et al.   ChemCatChem

Methanol Decomposition on Copper Surfaces under Ambient Conditions: Mechanism, Surface Kinetics, and Structure Sensitivity

(2022) Roey Ben David et al.   ACS Catalysis

From molecular adsorption to decomposition of methanol on various ZnO facets: A periodic DFT study

(2022) Shweta Mehta et al.   APPLIED SURFACE SCIENCE

Direct correlation of oxygen adsorption on platinum-electrolyte interfaces with the activity in the oxygen reduction reaction

(2021) Shiyi Wang et al.   Science Advances

Mixed metal oxide: A new class of catalyst for methanol activation

(2020) Shweta Mehta et al.   APPLIED SURFACE SCIENCE

DFT Study of Methanol Adsorption on Defect‐Free CeO 2 Low‐Index Surfaces

(2019) Zhao Liu et al.   CHEMPHYSCHEM

Zinc-Based Curing Activators: New Trends for Reducing Zinc Content in Rubber Vulcanization Process

(2019) Mostoni et al.   Catalysts

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

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

Competitive Paths for Methanol Decomposition on Ruthenium: A DFT Study

(2015) Ana S. Moura et al.   Journal of Physical Chemistry C

Methanol on ZnO (101̅0): From Adsorption over Initial Dehydrogenation to Monolayer Formation

(2015) Navid Abedi et al.   Journal of Physical Chemistry C

First principles Tafel kinetics of methanol oxidation on Pt(111)

(2015) Ya-Hui Fang et al.   SURFACE SCIENCE

Methanol-Selective Oxidation Pathways on Au Surfaces: A First-Principles Study

(2014) Lei Wang et al.   Journal of Physical Chemistry C

Following Molecules through Reactive Networks: Surface Catalyzed Decomposition of Methanol on Pd(111), Pt(111), and Ni(111)

(2014) Zeb C. Kramer et al.   Journal of Physical Chemistry C

Mechanistic Insights into Ruthenium-Catalyzed Production of H2 and CO2 from Methanol and Water: A DFT Study

(2014) Xinzheng Yang   ACS Catalysis

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

Zinc Catalysts for On-Demand Hydrogen Generation and Carbon Dioxide Functionalization

(2012) Wesley Sattler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

(2012) M. Behrens et al.   SCIENCE

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

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

Theoretical Study of O-Assisted Selective Coupling of Methanol on Au(111)

(2011) Bingjun Xu et al.   Journal of Physical Chemistry C

Properties of alkali-promoted Cu–MgO catalysts and their activity for methanol decomposition and C2-oxygenate formation

(2010) Shahin Goodarznia et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

First-Principles Study on the Origin of the Different Selectivities for Methanol Steam Reforming on Cu(111) and Pd(111)

(2010) Xiang-Kui Gu et al.   Journal of Physical Chemistry C

Density Functional Investigation of Methanol Dehydrogenation on Pd(111)

(2009) Ruibin Jiang et al.   Journal of Physical Chemistry C

Potential Energy Surface of Methanol Decomposition on Cu(110)

(2009) Donghai Mei et al.   Journal of Physical Chemistry C

Atomic and electronic structure of methanol on Ge(100)

(2009) Do Hwan Kim et al.   SURFACE SCIENCE