Key role of antibonding electron transfer in bonding on solid surfaces

Mapping Catalytically Relevant Edge Electronic States of MoS2

(2018) Abhishek Parija et al.   ACS Central Science

Efficient first-principles prediction of solid stability: Towards chemical accuracy

(2018) Yubo Zhang et al.   npj Computational Materials

New Bonding Model of Radical Adsorbate on Lattice Oxygen of Perovskites

(2018) Victor Fung et al.   Journal of Physical Chemistry Letters

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

(2018) Colin F. Dickens et al.   SURFACE SCIENCE

The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst

(2017) Jinsong Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Negative Poisson’s ratio in 1T-type crystalline two-dimensional transition metal dichalcogenides

(2017) Liping Yu et al.   Nature Communications

Two-dimensional metallic tantalum disulfide as a hydrogen evolution catalyst

(2017) Jianping Shi et al.   Nature Communications

Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution

(2017) Yuanyue Liu et al.   Nature Energy

Strain-controlled electrocatalysis on multimetallic nanomaterials

(2017) Mingchuan Luo et al.   Nature Reviews Materials

Hydrogen adsorption on doped MoS2 nanostructures

(2017) Mikko Hakala et al.   Scientific Reports

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

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

All The Catalytic Active Sites of MoS2 for Hydrogen Evolution

(2016) Guoqing Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bending Two-Dimensional Materials To Control Charge Localization and Fermi-Level Shift

(2016) Liping Yu et al.   NANO LETTERS

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Coordination polymer structure and revisited hydrogen evolution catalytic mechanism for amorphous molybdenum sulfide

(2016) Phong D. Tran et al.   NATURE MATERIALS

The role of electronic coupling between substrate and 2D MoS2 nanosheets in electrocatalytic production of hydrogen

(2016) Damien Voiry et al.   NATURE MATERIALS

An improved d-band model of the catalytic activity of magnetic transition metal surfaces

(2016) Satadeep Bhattacharjee et al.   Scientific Reports

Activity origin and catalyst design principles for electrocatalytic hydrogen evolution on heteroatom-doped graphene

(2016) Yan Jiao et al.   Nature Energy

Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal-Air Batteries

(2015) Zhenghang Zhao et al.   ADVANCED MATERIALS

Probing the Limits of d-Band Center Theory: Electronic and Electrocatalytic Properties of Pd-Shell–Pt-Core Nanoparticles

(2015) Maciej T. Gorzkowski et al.   Journal of Physical Chemistry C

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

(2015) Filip A. Rasmussen et al.   Journal of Physical Chemistry C

Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies

(2015) Hong Li et al.   NATURE MATERIALS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Band offsets and heterostructures of two-dimensional semiconductors

(2013) Jun Kang et al.   APPLIED PHYSICS LETTERS

Enhanced Hydrogen Evolution Catalysis from Chemically Exfoliated Metallic MoS2 Nanosheets

(2013) Mark A. Lukowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conducting MoS2 Nanosheets as Catalysts for Hydrogen Evolution Reaction

(2013) Damien Voiry et al.   NANO LETTERS

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis

(2012) Peilin Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering the surface structure of MoS2 to preferentially expose active edge sites for electrocatalysis

(2012) Jakob Kibsgaard et al.   NATURE MATERIALS

A systematic DFT study of hydrogen diffusion on transition metal surfaces

(2012) Lilja Kristinsdóttir et al.   SURFACE 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

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

(2011) Jin Suntivich et al.   Nature Chemistry

Identification of Descriptors for the CO Interaction with Metal Nanoparticles

(2010) Giannis Mpourmpakis et al.   NANO LETTERS

Towards the computational design of solid catalysts

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

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

(2009) A. Vojvodic et al.   PHYSICAL REVIEW LETTERS

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

(2008) Liping Yu et al.   PHYSICAL REVIEW B