Metal-Coordinating Single-Boron Sites Confined in Antiperovskite Borides for N2-to-NH3 Catalytic Conversion

A stable low-temperature H2-production catalyst by crowding Pt on α-MoC

(2021) Xiao Zhang et al.   NATURE

High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation

(2021) Xingshuai Lv et al.   NANO LETTERS

Ru1Con Single-Atom Alloy for Enhancing Fischer–Tropsch Synthesis

(2021) Ge Meng et al.   ACS Catalysis

Electrocatalytic Mechanism of N2 Reduction Reaction by Single-Atom Catalyst Rectangular TM-TCNQ Monolayers

(2021) Sheng-Yao Lv et al.   ACS Applied Materials & Interfaces

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

(2021) Ryan T. Hannagan et al.   SCIENCE

Electron-Rich Ruthenium Single-Atom Alloy for Aqueous Levulinic Acid Hydrogenation

(2021) Shuai Shao et al.   ACS Catalysis

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Ternary ruthenium complex hydrides for ammonia synthesis via the associative mechanism

(2021) Qianru Wang et al.   Nature Catalysis

Recent Advances in Carbon Dioxide Hydrogenation to Methanol via Heterogeneous Catalysis

(2020) Xiao Jiang et al.   CHEMICAL REVIEWS

Single-Atom AuI–N3 Site for Acetylene Hydrochlorination Reaction

(2020) Zheng Chen et al.   ACS Catalysis

Isolated Boron Sites for Electroreduction of Dinitrogen to Ammonia

(2020) Xin Liu et al.   ACS Catalysis

Stabilizing Single-Atom Iron Electrocatalysts for Oxygen Reduction via Ceria Confining and Trapping

(2020) Jin-Cheng Li et al.   ACS Catalysis

Metal–Organic Frameworks in Heterogeneous Catalysis: Recent Progress, New Trends, and Future Perspectives

(2020) Anastasiya Bavykina et al.   CHEMICAL REVIEWS

Rational Catalyst Design for N2 Reduction under Ambient Conditions: Strategies towards Enhanced Conversion Efficiency

(2020) Lei Shi et al.   ACS Catalysis

Active Site Engineering in Porous Electrocatalysts

(2020) Hui Chen et al.   ADVANCED MATERIALS

Vacancy-enabled N2 activation for ammonia synthesis on an Ni-loaded catalyst

(2020) Tian-Nan Ye et al.   NATURE

Recent Developments on the Single Atom Supported at 2D Materials Beyond Graphene as Catalysts

(2020) Rui Gusmão et al.   ACS Catalysis

One-pot, room-temperature conversion of dinitrogen to ammonium chloride at a main-group element

(2020) Marc-André Légaré et al.   Nature Chemistry

Copper atom-pair catalyst anchored on alloy nanowires for selective and efficient electrochemical reduction of CO2

(2019) Jiqing Jiao et al.   Nature Chemistry

Crystal Facet Engineering of Photoelectrodes for Photoelectrochemical Water Splitting

(2019) Songcan Wang et al.   CHEMICAL REVIEWS

Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity

(2019) Tom W. van Deelen et al.   Nature Catalysis

Antiperovskites with Exceptional Functionalities

(2019) Yonggang Wang et al.   ADVANCED MATERIALS

Well-Defined Materials for Heterogeneous Catalysis: From Nanoparticles to Isolated Single-Atom Sites

(2019) Zhi Li et al.   CHEMICAL REVIEWS

Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation

(2018) Matthew D. Marcinkowski et al.   Nature Chemistry

Nitrogen fixation and reduction at boron

(2018) Marc-André Légaré et al.   SCIENCE

Beyond fossil fuel–driven nitrogen transformations

(2018) Jingguang G. Chen et al.   SCIENCE

Metal-Free Single Atom Catalyst for N2 Fixation Driven by Visible Light

(2018) Chongyi Ling et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

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

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Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

(2013) Xiao-Feng Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Single-atom catalysis of CO oxidation using Pt1/FeO x

(2011) Botao Qiao et al.   Nature Chemistry

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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