4.6 Article

Comprehensive Understanding of H Adsorption on MoO3from Systematic Ab Initio Simulations

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

A first-principles study on the hydrogenation of acetone on HxMoO3 surface

Qiyun Pan et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

Article Chemistry, Physical

Surface chemistry and reactivity of α-MoO3 toward methane: A SCAN-functional based DFT study

Tianyu Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Engineering, Environmental

Effect of composition and preparation of supported MoO3 catalysts for anisole hydrodeoxygenation

Chanakya Ranga et al.

CHEMICAL ENGINEERING JOURNAL (2018)

Article Chemistry, Physical

One Oxygen Vacancy, Two Charge States: Characterization of Reduced alpha-MoO3(010) through Theoretical Methods

Marcos Rellan-Pineiro et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3-x

Hyung-Seok Kim et al.

NATURE MATERIALS (2017)

Article Chemistry, Physical

Computational Investigation on Hydrodeoxygenation (HDO) of Acetone to Propylene on α-MoO3 (010) Surface

Manish Shetty et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Physics, Multidisciplinary

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

Haowei Peng et al.

PHYSICAL REVIEW X (2016)

Article Chemistry, Physical

Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids

Niranjan V. Ilawe et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Physics, Condensed Matter

First-principles study of van der Waals interactions in MoS2 and MoO3

H. Peelaers et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2014)

Article Multidisciplinary Sciences

Gap States Assisted MoO3 Nanobelt Photodetector with Wide Spectrum Response

Du Xiang et al.

SCIENTIFIC REPORTS (2014)

Article Chemistry, Multidisciplinary

Effective hydrodeoxygenation of biomass-derived oxygenates into unsaturated hydrocarbons by MoO3 using low H2 pressures

Teerawit Prasomsri et al.

ENERGY & ENVIRONMENTAL SCIENCE (2013)

Article Chemistry, Physical

First-Principles Study of Hydrogenation of Ethylene on a HxMoO3(010) Surface

Ming Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2012)

Review Physics, Condensed Matter

Advancing density functional theory to finite temperatures: methods and applications in steel design

T. Hickel et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Physics, Condensed Matter

Are we van der Waals ready?

T. Bjorkman et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2012)

Article Chemistry, Physical

Density Functional Theory Study of Acetaldehyde Hydrodeoxygenation on MoO3

Donghai Mei et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Chemistry, Physical

Theoretical and Experimental Study of the Electronic Structures of MoO3 and MoO2

David O. Scanlon et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Correction Chemistry, Multidisciplinary

Experimental Vibrational Zero-Point Energies: Diatomic Molecules (vol 36, pg 389, 2007)

Karl K. Irikura

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2009)

Article Chemistry, Physical

Hydrogen Absorption and Diffusion in Bulk α-MoO3

Xianwei Sha et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2009)

Article Chemistry, Physical

On the mechanisms of hydrogen spillover in MoO3

Liang Chen

JOURNAL OF PHYSICAL CHEMISTRY C (2008)

Article Physics, Condensed Matter

A mechanistic study of hydrogen spillover in MoO3 and carbon-based graphitic materials

Liang Chen et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2008)

Article Chemistry, Multidisciplinary

Experimental vibrational zero-point energies: Diatomic molecules

Karl K. Irikura

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA (2007)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Chemistry, Physical

Hydrogen storage in low silica type X zeolites

Yingwei Li et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Multidisciplinary

Hydrogen storage in metal-organic frameworks by bridged hydrogen spillover

Yingwei Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

Article Chemistry, Physical

Gas sensing properties of MoO3 nanorods to CO and CH3OH

E Comini et al.

CHEMICAL PHYSICS LETTERS (2005)

Article Chemistry, Multidisciplinary

The chemical nature of surface point defects on MoO3(010):: Adsorption of hydrogen and methyl

M Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

Article Biochemistry & Molecular Biology

Structure and adsorption properties of MoO3: insights from periodic density functional calculations

XL Yin et al.

JOURNAL OF MOLECULAR MODELING (2001)

Article Chemistry, Physical

Catalytic properties of H-2-reduced MoO3 with noble metal for the conversions of heptane and propan-2-ol

F Uchijima et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)