相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?
Romain Reocreux et al.
ACCOUNTS OF CHEMICAL RESEARCH (2022)
Toward Excellence of Electrocatalyst Design by Emerging Descriptor-Oriented Machine Learning
Jianwen Liu et al.
ADVANCED FUNCTIONAL MATERIALS (2022)
Electrocatalytic nitrate reduction to ammonia on defective Au1Cu (111) single-atom alloys
Yuanzheng Zhang et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2022)
Tailoring Electronic Structure of Copper Twin Boundaries Toward Highly Efficient Nitrogen Reduction Reaction
Tianyi Dai et al.
CHEMSUSCHEM (2022)
Sabatier principle of d electron number for describing the nitrogen reduction reaction performance of single-atom alloy catalysts
Tianyi Dai et al.
JOURNAL OF MATERIALS CHEMISTRY A (2022)
Electroreduction of N2 to NH3 catalyzed by a Mn/Re(111) single-atom alloy catalyst with high activity and selectivity: a new insight from a first-principles study
Ning Cao et al.
CATALYSIS SCIENCE & TECHNOLOGY (2022)
Unveiling the Underlying Mechanism of Transition Metal Atoms Anchored Square Tetracyanoquinodimethane Monolayers as Electrocatalysts for N2 Fixation
Sheng-Yao Lv et al.
ENERGY & ENVIRONMENTAL MATERIALS (2022)
Modulating Single-Atom Palladium Sites with Copper for Enhanced Ambient Ammonia Electrosynthesis
Lili Han et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)
Engineering Electronic Structure of Single-Atom Pd Site on Ti0.87O2 Nanosheet via Charge Transfer Enables C-Br Cleavage for Room-Temperature Suzuki Coupling
Yangxin Jin et al.
CCS CHEMISTRY (2021)
High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation
Xingshuai Lv et al.
NANO LETTERS (2021)
Electrochemical CO2 Reduction to Ethanol with Copper-Based Catalysts
Dilan Karapinar et al.
ACS ENERGY LETTERS (2021)
High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia
Guokui Zheng et al.
ACS APPLIED MATERIALS & INTERFACES (2021)
Designing Copper-Based Catalysts for Efficient Carbon Dioxide Electroreduction
Yuhang Wang et al.
ADVANCED MATERIALS (2021)
Two-Dimensional Single-Atom Catalyst TM3(HAB)2 Monolayers for Electrocatalytic Dinitrogen Reduction Using Hierarchical High-Throughput Screening
Man-Rong Zhao et al.
ACS APPLIED MATERIALS & INTERFACES (2021)
On scaling relations of single atom catalysts for electrochemical ammonia synthesis
Yangge Guo et al.
APPLIED SURFACE SCIENCE (2021)
Revealing the Role of d Orbitals of Transition-Metal-Doped Titanium Oxide on High Efficient Oxygen Reduction
Fei Lu et al.
CCS CHEMISTRY (2021)
Orbital-scale understanding on high-selective hydrogenation of acetylene over Pt1-Cu(111) catalyst
Denglei Gao et al.
CHEMICAL ENGINEERING SCIENCE (2021)
Copper-catalysed exclusive CO2 to pure formic acid conversion via single-atom alloying
Tingting Zheng et al.
NATURE NANOTECHNOLOGY (2021)
Modulating 3d Orbitals of Ni Atoms on Ni-Pt Edge Sites Enables Highly-Efficient Alkaline Hydrogen Evolution
Min Zhou et al.
ADVANCED ENERGY MATERIALS (2021)
Electrocatalytic reduction of CO2 and CO to multi-carbon compounds over Cu-based catalysts
Wenchao Ma et al.
CHEMICAL SOCIETY REVIEWS (2021)
Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction
Xiangyu Guo et al.
ADVANCED FUNCTIONAL MATERIALS (2021)
Computational Design of Single Mo Atom Anchored Defective Boron Phosphide Monolayer as a High-performance Electrocatalyst for the Nitrogen Reduction Reaction
Zaichun Liu et al.
ENERGY & ENVIRONMENTAL MATERIALS (2021)
High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation
Tong Yang et al.
NANO ENERGY (2020)
Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts
Xiangyu Guo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Scaling Relations in Homogeneous Catalysis: Analyzing the Buchwald-Hartwig Amination Reaction
Megha Anand et al.
ACS CATALYSIS (2020)
Regulating Charge Transfer of Lattice Oxygen in Single-Atom-Doped Titania for Hydrogen Evolution
Ding Yi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Recent Advances and Challenges of Electrocatalytic N2 Reduction to Ammonia
Geletu Qing et al.
CHEMICAL REVIEWS (2020)
Engineering Surface Atomic Architecture of NiTe Nanocrystals Toward Efficient Electrochemical N2Fixation
Menglei Yuan et al.
ADVANCED FUNCTIONAL MATERIALS (2020)
Single-Atom Alloy Catalysis
Ryan T. Hannagan et al.
CHEMICAL REVIEWS (2020)
Scaling Relationships and Volcano Plots in Homogeneous Catalysis
Megha Anand et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Realizing a Not-Strong-Not-Weak Polarization Electric Field in Single-Atom Catalysts Sandwiched by Boron Nitride and Graphene Sheets for Efficient Nitrogen Fixation
Shaobin Tang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
First-principles-aided thermodynamic modeling of transition-metal heterogeneous catalysts: A review
Haoxiang Xu et al.
GREEN ENERGY & ENVIRONMENT (2020)
Electrochemical N2 fixation by Cu-modified iron oxide dendrites
Chengrong Huang et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2019)
Simultaneously Achieving High Activity and Selectivity toward Two-Electron O2 Electroreduction: The Power of Single-Atom Catalysts
Xiangyu Guo et al.
ACS CATALYSIS (2019)
Boosting selective nitrogen reduction to ammonia on electron-deficient copper nanoparticles
Yun-Xiao Lin et al.
NATURE COMMUNICATIONS (2019)
Heading to Distributed Electrocatalytic Conversion of Small Abundant Molecules into Fuels, Chemicals, and Fertilizers
Antonio Jose Martin et al.
JOULE (2019)
How to explore ambient electrocatalytic nitrogen reduction reliably and insightfully
Cheng Tang et al.
CHEMICAL SOCIETY REVIEWS (2019)
A Cu-Pd single-atom alloy catalyst for highly efficient NO reduction
Feilong Xing et al.
CHEMICAL SCIENCE (2019)
First-principles study on screening doped TiO2(B) as an anode material with high conductivity and low lithium transport resistance for lithium-ion batteries
Denglei Gao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
A General Two-Step Strategy-Based High-Throughput Screening of Single Atom Catalysts for Nitrogen Fixation
Chongyi Ling et al.
SMALL METHODS (2019)
Electrochemical nitrogen fixation and utilization: theories, advanced catalyst materials and system design
Wenhan Guo et al.
CHEMICAL SOCIETY REVIEWS (2019)
Beyond fossil fuel-driven nitrogen transformations
Jingguang G. Chen et al.
SCIENCE (2018)
Metal-Free Single Atom Catalyst for N2 Fixation Driven by Visible Light
Chongyi Ling et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)
DFT based study of transition metal nano-clusters for electrochemical NH3 production
J. G. Howalt et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Active Sites of Pd-Doped Flat and Stepped Cu(111) Surfaces for H2 Dissociation in Heterogeneous Catalytic Hydrogenation
Qiang Fu et al.
ACS CATALYSIS (2013)
A theoretical evaluation of possible transition metal electro-catalysts for N-2 reduction
Egill Skulason et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Volker L. Deringer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
How a century of ammonia synthesis changed the world
Jan Willem Erisman et al.
NATURE GEOSCIENCE (2008)
Origin of the overpotential for oxygen reduction at a fuel-cell cathode
JK Norskov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)