Microscopic Mechanism of Enhanced Catalytic Activity for Ammonia Synthesis in Y5M3 (M = Si/Ge) Electrides

LaRuSi Electride Disrupts the Scaling Relations for Ammonia Synthesis

(2022) Yutong Gong et al.   CHEMISTRY OF MATERIALS

Unique Catalytic Mechanism for Ru-Loaded Ternary Intermetallic Electrides for Ammonia Synthesis

(2022) Yutong Gong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in Materials and Applications of Inorganic Electrides

(2021) Hideo Hosono et al.   CHEMICAL REVIEWS

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

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Discovering Catalytic Reaction Networks Using Deep Reinforcement Learning from First-Principles

(2021) Tian Lan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent Advances in Heterogeneous Catalyst for Ammonia Synthesis

(2020) VIJAYKUMAR MARAKATTI et al.   ChemCatChem

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

(2018) Jin Qian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks

(2018) Changwon Park et al.   PHYSICAL REVIEW LETTERS

Electrides as a New Platform of Topological Materials

(2018) Motoaki Hirayama et al.   Physical Review X

Intermetallic Electride Catalyst as a Platform for Ammonia Synthesis

(2018) Jiazhen Wu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Copper-Based Intermetallic Electride Catalyst for Chemoselective Hydrogenation Reactions

(2017) Tian-Nan Ye et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strong Localization of Anionic Electrons at Interlayer for Electrical and Magnetic Anisotropy in Two-Dimensional Y2C Electride

(2017) Jongho Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computer-Assisted Inverse Design of Inorganic Electrides

(2017) Yunwei Zhang et al.   Physical Review X

Water Durable Electride Y5Si3: Electronic Structure and Catalytic Activity for Ammonia Synthesis

(2016) Yangfan Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the existence and characterization of molecular electrides

(2015) Verònica Postils et al.   CHEMICAL COMMUNICATIONS

Electride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesis

(2015) Masaaki Kitano et al.   Nature Communications

Ruthenium Nanocatalysts for Ammonia Synthesis: A Review

(2014) Naghi Saadatjou et al.   CHEMICAL ENGINEERING COMMUNICATIONS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Critic2: A program for real-space analysis of quantum chemical interactions in solids

(2013) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Dicalcium nitride as a two-dimensional electride with an anionic electron layer

(2013) Kimoon Lee et al.   NATURE

Superconductivity in the Mn5Si3-type Zr5Sb3system

(2013) B. Lv et al.   PHYSICAL REVIEW B

Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store

(2012) Masaaki Kitano et al.   Nature Chemistry

Solvated Electrons in High-Temperature Melts and Glasses of the Room-Temperature Stable Electride [Ca24Al28O64]4+*4e-

(2011) S. W. Kim et al.   SCIENCE

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

Electrides: Early Examples of Quantum Confinement

(2009) James L. Dye   ACCOUNTS OF CHEMICAL RESEARCH