Transition metal single atom anchored C3N for highly efficient formic acid dehydrogenation: A DFT study

DFT Study on the Mechanism of Water-Gas-Shift Reaction over NixPy Catalysts: the Role of P

(2020) Pan Yin et al.   Journal of Physical Chemistry C

Co‐based Single Atom Site Catalysts with High Stability for Selective Dehydrogenation of Formic Acid

(2020) Xiang Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Single-atom Rh/N-doped carbon electrocatalyst for formic acid oxidation

(2020) Yu Xiong et al.   Nature Nanotechnology

Zeolite‐Encaged Pd‐Mn Nanocatalysts for CO2 Hydrogenation and Formic Acid Dehydrogenation

(2020) Qiming Sun et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanistic insights on aqueous formic acid dehydrogenation over Pd/C catalyst for efficient hydrogen production

(2020) Yongwoo Kim et al.   JOURNAL OF CATALYSIS

Comparative Study of C3N- and Graphene-Supported Single-Atom Pt

(2019) Bowen Yang et al.   Journal of Physical Chemistry C

C3N Monolayer: Exploring the Emerging of Novel Electronic and Magnetic Properties with Adatom Adsorption, Functionalizations, Electric Field, Charging, and Strain

(2019) Asadollah Bafekry et al.   Journal of Physical Chemistry C

Ni anchored C2N monolayers as low-cost and efficient catalysts for hydrogen production from formic acid

(2018) Qiming Bing et al.   JOURNAL OF POWER SOURCES

Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N

(2017) Meysam Makaremi et al.   Journal of Physical Chemistry C

Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting

(2017) Chongyi Ling et al.   NANO LETTERS

Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

(2017) Pei Wang et al.   ACS Catalysis

Formic acid as a hydrogen storage material – development of homogeneous catalysts for selective hydrogen release

(2016) Dörthe Mellmann et al.   CHEMICAL SOCIETY REVIEWS

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

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

Understanding the enhanced catalytic activity of Cu1@Pd3(111) in formic acid dissociation, a theoretical perspective

(2016) Feng He et al.   JOURNAL OF POWER SOURCES

Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state

(2016) Javeed Mahmood et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Single Atoms of Pt-Group Metals Stabilized by N-Doped Carbon Nanofibers for Efficient Hydrogen Production from Formic Acid

(2016) Dmitri A. Bulushev et al.   ACS Catalysis

Frustrated Lewis Pair Catalysts in Two Dimensions: B/Al-Doped Phosphorenes as Promising Catalysts for Hydrogenation of Small Unsaturated Molecules

(2016) Jingxiang Zhao et al.   ACS Catalysis

Hydrogen energy future with formic acid: a renewable chemical hydrogen storage system

(2016) Ashish Kumar Singh et al.   Catalysis Science & Technology

Nanoporous Graphene with Single-Atom Nickel Dopants: An Efficient and Stable Catalyst for Electrochemical Hydrogen Production

(2015) H.-J. Qiu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Platinum(0) olefin complexes of a bulky terphenylphosphine ligand. Synthetic, structural and reactivity studies

(2015) Laura Ortega-Moreno et al.   CHEMICAL COMMUNICATIONS

Atomic cobalt on nitrogen-doped graphene for hydrogen generation

(2015) Huilong Fei et al.   Nature Communications

Single Isolated Pd2+ Cations Supported on N-Doped Carbon as Active Sites for Hydrogen Production from Formic Acid Decomposition

(2015) Dmitri A. Bulushev et al.   ACS Catalysis

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

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

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study

(2014) Jeffrey A. Herron et al.   ACS Catalysis

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

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

Convenient syntheses of cyanuric chloride-derived NHC ligands, their Ag(i) and Au(i) complexes and antimicrobial activity

(2013) Foteini Almalioti et al.   DALTON TRANSACTIONS

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

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

(2013) Matthew Fishman et al.   PHYSICAL REVIEW B

Formic acid as a hydrogen source – recent developments and future trends

(2012) Martin Grasemann et al.   Energy & Environmental Science

Reaction pathways derived from DFT for understanding catalytic decomposition of formic acid into hydrogen on noble metals

(2012) Chaoquan Hu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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 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

NHC Ligands with a Secondary Pyrimidyl Donor for Electron-Rich Palladium(0) Complexes

(2010) Stefan Warsink et al.   ORGANOMETALLICS

Tuning the Graphene Work Function by Electric Field Effect

(2009) Young-Jun Yu et al.   NANO LETTERS