Origin of Enhanced Ammonia Synthesis on Ru–Co Catalysts Unraveled by Density Functional Theory

Key role of antibonding electron transfer in bonding on solid surfaces

(2019) Liping Yu et al.   Physical Review Materials

Identifying Electrocatalytic Sites of the Nanoporous Copper–Ruthenium Alloy for Hydrogen Evolution Reaction in Alkaline Electrolyte

(2019) Qiuli Wu et al.   ACS Energy Letters

Activity, Selectivity, and Durability of Ruthenium Nanoparticle Catalysts for Ammonia Synthesis by Reactive Molecular Dynamics Simulation: Size Effect

(2018) Sung-Yup Kim et al.   ACS Applied Materials & Interfaces

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

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

Assessment of the atomic mobility for the fcc phase of Ni–Co–X (X=Re and Ru) system

(2013) X.J. Liu et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

(2009) A. Hellman et al.   SURFACE SCIENCE

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS