于广涛

2026

Two-Dimensional Sandwich-Like Monolayers: Bimetallic Selenides/Tellurides as High-Activity Electrocatalysts for the Oxygen Reduction Reaction.

Inorganic Chemistry

DOI

2026

Stabilizing Atomically Thin Pt (111) Metallene and Its Derivatives by Coupling with a Unique CP Nonmetallic Framework for Efficient HER Catalysis.

Journal of Physical Chemistry Letters

DOI

2026

Stabilization and Controllable Design of Pt(111)/(110) Metallenes via Spatial Orientation Engineering of Interfacial C-sp 3 Orbitals under Distinct BS Frameworks toward Efficient HER Catalysis

ACS Sustainable Chemistry & Engineering

DOI

2025

Unique 2D TMXTe monolayers (TM = Ti, Zr, Hf; X = Si, Ge) as high-efficiency electrocatalysts for the oxygen reduction reaction: a theoretical study.

Physical Chemistry, Chemical Physics - PCCP

DOI

2025

Constructing Janus Structures and Rich Electron Pool in 2D TMTe Nanostructures To Achieve OER/ORR Electrocatalysts.

Inorganic Chemistry

DOI

2025

Realizing Stable Transition Metal (111) Metallene by Introducing a Non-metallic Framework to Construct 2D Janus TMB2X (X = O and S) Nanostructures and Investigating Their Hydrogen Evolution Catalytic Performance

Inorganic Chemistry Frontiers

DOI

2025

Multilayer graphene crystals with enhanced performances in oxygen reduction and zinc-air batteries via interlayer carbon promoted O[double bond, length as m-dash]O bond dissociation.

Chemical Science

DOI

2025

Ultrafast Synthesis of Nanoscale Metal Borides for Efficient Hydrogen Evolution.

Angewandte Chemie

DOI

2025

Constructing Novel 2D Composite Nanomaterials by Coupling Graphene or Silicene with TM3N2 MXene (TM = Nb, Ta, Mo, and W) to Achieve Highly Efficient HER Catalysts

Molecules

DOI

2025

"Suspended" Single Rhenium Atoms on Nickel Oxide for Efficient Electrochemical Oxidation of Glucose.

Journal of the American Chemical Society

DOI

2024

Hypercoordinated Si/Ge Driving Excellent HER Catalytic Performance in New TM2X (X = Si and Ge) Monolayers: A High-Throughput Investigation by Screening Transition Metal Elements†

Inorganic Chemistry Frontiers

DOI

2024

Manipulating electron redistribution between iridium and Co6Mo6C bridging with a carbon layer leads to a significantly enhanced overall water splitting performance at industrial-level current density

Chemical Science

DOI

2024

Plasmon-enhanced hydrogen production from photocatalytic methanol aqueous-phase reforming over novel nickel-tin intermetallic compounds photocatalyst

Chemical Engineering Journal

DOI

2023

Low-loading and ultrasmall Ir nanoparticles coupled with Ni/nitrogen-doped carbon nanofibers with Pt-like hydrogen evolution performance in both acidic and alkaline media

Chemical Engineering Journal

DOI

2023

Through the Self-Optimization process to achieve high OER activity of SAC catalysts within the framework of TMO3@G and TMO4@G: A High-Throughput theoretical study.

Journal of Colloid and Interface Science

DOI

2023

Realizing a high OER activity in new single-atom catalysts formed by introducing TMNx (x = 3 and 4) units into carbon nanotubes using high-throughput calculations.

Nanoscale

DOI

2023

CN− and NH2− co-decorated graphdiynes: A theoretical investigation

Diamond and related materials

DOI

2023

Rationally Construction of Mn-Doped RuO2 Nanofibers for High-Activity and Stable Alkaline Ampere-Level Current Density Overall Water Splitting.

Small

DOI

2023

Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings

Molecules

DOI

2023

Better than Pt in all-pH media: A charge transfer modulating hydrogen adsorption in cobalt-rhodium alloy aerogel to boost hydrogen evolution

Chemical Engineering Journal

DOI

2022

Embedding Group VIII Elements into a 2D Rigid pc-C3N2 Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study

Molecules

DOI

2022

2D RhTe Monolayer: A highly efficient electrocatalyst for oxygen reduction reaction.

Journal of Colloid and Interface Science

DOI

2022

Janus MoPC Monolayer with Superior Electrocatalytic Performance for the Hydrogen Evolution Reaction.

ACS Applied Materials and Interfaces

DOI

2022

Realizing Efficient Catalytic Performance and High Selectivity for Oxygen Reduction Reaction on a 2D Ni2SbTe2 Monolayer.

Inorganic Chemistry

DOI

2022

2D NbIrTe4 and TaRhTe4 Monolayers: Two Fascinating Topological Insulators as Electrocatalysts for Oxygen Reduction

Inorganic Chemistry Frontiers

DOI

2022

Doping P atom with a lone pair: an effective strategy to realize high HER catalytic activity and avoid deactivation under wide H* coverage on 2D silicene and germanene by increasing the structural rigidity.

Nanoscale

DOI

2022

Theoretical Study on the High HER/OER Electrocatalytic Activities of 2D GeSi, SnSi, and SnGe Monolayers and Further Improvement by Imposing Biaxial Strain or Doping Heteroatoms

Molecules

DOI

2022

TaIrTe4 Monolayer with Topological Insulator Characteristic: A New and Highly Efficient Electrocatalyst toward Oxygen Reduction Reaction

Journal of Physical Chemistry C

DOI

2022

A new MoCN monolayer containing stable cyano structural units as a high-efficiency catalyst for the hydrogen evolution reaction.

Nanoscale

DOI

2022

Bidentate ligand modification strategy on supported Ni nanoparticles for photocatalytic selective hydrogenation of alkynes

Applied Catalysis B: Environmental

DOI

2021

Metal-ionic-conductor potassium ferrite nanocrystals with intrinsic superhydrophilic surfaces for electrocatalytic water splitting at ultrahigh current densities

DOI

2021

Constructing a simple Cone–Chain motif to significantly enhance the first hyperpolarizability of horn-shaped carbon nanocones

Physica. E, Low-Dimensional systems and nanostructures

DOI

2021

Increasing Silicon Concentration and Doping Heteroatom to Successfully Realize High HER Catalytic Activity in 2D Metal-Free BSin (n = 1-4) Structures: A First-Principles Study

Journal of the Electrochemical Society

DOI

2021

High HER Catalytic Activity of Bulk GeP3 System and Its further Improvement by Introducing Monovacancy: A First-Principles Investigation

DOI

2020

Ultra-thin N-doped-graphene encapsulated Ni nanoparticles coupled with MoO2 nanosheets for highly efficient water splitting at large current density

Journal of Materials Chemistry A

DOI

2020

Applying surface strain and coupling with pure or N/B-doped graphene to successfully achieve high HER catalytic activity in 2D layered SnP3-based nanomaterials: a first-principles investigation

DOI

2020

Embedding tetrahedral 3d transition metal TM4 clusters into the cavity of two-dimensional graphdiyne to construct highly efficient and nonprecious electrocatalysts for hydrogen evolution reaction.

Physical Chemistry, Chemical Physics - PCCP

DOI

2020

Honeycomb Borophene Fragment Stabilized in Polyanionic Sandwich Lithium Salt: A New Type of Two-Dimensional Material with Superconductivity

DOI

2020

A highly efficient overall water splitting ruthenium-cobalt alloy electrocatalyst across a wide pH range via electronic coupling with carbon dots

Journal of Materials Chemistry A

DOI

2019

Theoretical investigation on the high HER catalytic activity of 2D layered GeP3 nanomaterials and its further enhancement by applying the surface strain or coupling with graphene

Applications of Surface Science

DOI

2019

Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl3 on the BN monolayer/nanoribbons

Theoretical Chemistry accounts

DOI

2019

Polypyrrole encapsulating TiB2 as newly-emerged electrocatalyst for highly boosted hydrogen evolution reaction

DOI

2019

The crucial role of strained ring in enhancing the hydrogen evolution catalytic activity for the 2D carbon allotropes: a high-throughput first-principles investigation

2D Materials

DOI

2019

Theoretical design of a series of 2D TM-C3N4 and TM-C3N4@graphene (TM = V, Nb and Ta) nanostructures with highly efficient catalytic activity for the hydrogen evolution reaction.

Physical Chemistry, Chemical Physics - PCCP

DOI

2019

Strong Electron Coupling from the Sub-Nanometer Pd Clusters Confined in Porous Ceria Nanorods for Highly Efficient Electrochemical Hydrogen Evolution Reaction

ACS Applied Energy Materials

DOI

2019

Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systems.

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

全氟化和部分氟化锗纳米条带电学和磁学性质的理论研究

《高等学校化学学报》

2018

Carbon‐Encapsulated WOx Hybrids as Efficient Catalysts for Hydrogen Evolution

Advances in Materials

DOI

2018

Theoretical insights into the effective hydrogen evolution on Cu3P and its evident improvement by surface-doped Ni atoms.

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Adsorbing the magnetic superhalogen MnCl3 to realize intriguing half-metallic and spin-gapless-semiconducting behavior in zigzag or armchair SiC nanoribbon

RSC Advances

DOI

2018

A theoretical study on the structures and electronic and magnetic properties of new boron nitride composite nanosystems by depositing superhalogen Al13 on the surface of nanosheets/nanoribbons.

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Efficient oxygen evolution electrocatalysis in acid by a perovskite with face-sharing IrO6 octahedral dimers

Nature Communications

DOI

2018

Highly efficient catalytic activity for the hydrogen evolution reaction on pristine and monovacancy defected WP systems: a first-principles investigation.

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Host-Guest Interaction Creates Hydrogen-Evolution Electrocatalytic Active Sites in 3d Transition Metal-Intercalated Titanates.

ACS Applied Materials and Interfaces

DOI

2017

The structures, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanene nanoribbons: A first-principles investigation

DOI

2017

Covalent surface modification with electron-donating/accepting π-conjugated chains to effectively tune the electronic and magnetic properties of zigzag SiC nanoribbons

DOI

2017

Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

Physical Chemistry, Chemical Physics - PCCP

DOI

2017

Highly Active, Nonprecious Electrocatalyst Comprising Borophene Subunits for the Hydrogen Evolution Reaction.

Journal of the American Chemical Society

DOI

2017

Introducing the triangular BN nanodot or its cooperation with the edge-modification via the electron-donating/withdrawing group to achieve the large first hyperpolarizability in a carbon nanotube system.

Physical Chemistry, Chemical Physics - PCCP

DOI

2017

ジグザグSiCナノリボンの電子的および磁気的性質の調整効果的に電子donating/acceptingπ共役鎖を有する共有結合表面改質【Powered by NICT】

2017

Bonding the superalkali M 3 O (M = Li and K): An effective strategy to improve the electronic and nonlinear optical properties of the inorganic B 40 nanocage

DOI

2016

Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation.

Physical Chemistry, Chemical Physics - PCCP

DOI

2016

Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination

DOI

2016

Unique Electronic Structure in a Porous Ga-In Bimetallic Oxide Nano-Photocatalyst with Atomically Thin Pore Walls.

Angewandte Chemie

DOI

2015

碱金属原子吸附PPV及其衍生物体系的结构和非线性光学性质的理论研究

《高等学校化学学报》

2015

给/受体基团修饰的含5-9缺陷Zigzag碳纳米条带体系的非线性光学性质

DOI

2015

Structures and nonlinear optical properties of lithium-adsorbed polycyclic π-conjugated pentacene systems

Chemical Research in Chinese Universities

DOI

2015

Molecular charge transfer by adsorbing TCNQ/TTF molecules via π-π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons.

Physical Chemistry, Chemical Physics - PCCP

DOI

2015

Coupling Mo2 C with Nitrogen-Rich Nanocarbon Leads to Efficient Hydrogen-Evolution Electrocatalytic Sites.

Angewandte Chemie

DOI

2015

Investigation on Structures and Nonlinear Optical Properties of PPV and Its Derivatives Systems with Adsorbing Alkali Metal Atom

DOI

2015

A first-principles investigation on the effect of the divacancy defect on the band structures of boron nitride (BN) nanoribbons

DOI

2015

Molecular charge transfer via π–π interaction: an effective approach to realize the half-metallicity and spin-gapless-semiconductor in zigzag graphene nanoribbon

DOI

2015

Theoretical insights and design of intriguing nonlinear optical species involving the excess electron

DOI

2015

High-index faceted Ni3S2 nanosheet arrays as highly active and ultrastable electrocatalysts for water splitting.

Journal of the American Chemical Society

DOI

2015

Adsorbing the PVDF Polymer via Noncovalent Interaction to Effectively Tune the Electronic and Magnetic Properties of Zigzag SiC Nanoribbons

2014

表面吸附碱金属原子的超短碳纳米管体系的结构和非线性光学性质

《高等学校化学学报》

2014

Dihalogen edge-modification: an effective approach to realize the half-metallicity and metallicity in zigzag silicon carbon nanoribbons

DOI

2014

Introducing the Triangular Defect to Effectively Engineer the Wide Band Gap of Boron Nitride Nanoribbons with Zigzag and Even Armchair Edges

DOI

2014

Nonlinear optical response and transparency of hexagonal boron nitride hybrid graphene nanoribbons

DOI

2014

Theoretical investigation on nonlinear optical properties of carbon nanotubes with Stone–Wales defect rings

DOI

2014

Constructing (super)alkali-boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M3O-BC59 (M = Li, Na and K) and K@n-BC59 (n = 5 and 6).

Physical Chemistry, Chemical Physics - PCCP

DOI

2014

Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems.

Physical Chemistry, Chemical Physics - PCCP

DOI

2014

Doping the alkali atom: an effective strategy to improve the electronic and nonlinear optical properties of the inorganic Al12N12 nanocage.

Inorganic Chemistry

DOI

2013

Graphene Nanoribbons: An Effective Approach to Achieve a Spin Gapless Semiconductor-Half-Metal-Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via π -π Interactions (Adv. Funct. Mater. 12/2013)

Advanced Functional Materials

DOI

2013

(Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O)

Journal of Molecular Modeling

DOI

2013

The effects of the formation of Stone-Wales defects on the electronic and magnetic properties of silicon carbide nanoribbons: a first-principles investigation.

ChemPhysChem

DOI

2013

An Effective Approach to Achieve a Spin Gapless Semiconductor–Half‐Metal–Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field via π–π Interactions

DOI

2013

Constructing a mixed π-conjugated bridge: a simple and effective approach to realize a large first hyperpolarizability in carbon nanotube-based systems

DOI

2013

The donor/acceptor edge-modification: an effective strategy to modulate the electronic and magnetic behaviors of zigzag silicon carbon nanoribbons.

Physical Chemistry, Chemical Physics - PCCP

DOI

2013

Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y = O, S) isomers

DOI

2012

Successive hydrogenation starting from the edge(s): an effective approach to fine-tune the electronic and magnetic behaviors of SiC nanoribbons

DOI

2011

The complexant shape effect on first (hyper)polarizability of alkalides Li+(NH2CH3)4M− (M = Li, Na, and K)

DOI

2011

Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e2@C60F60 systems

Journal of Computational Chemistry

DOI

2011

Alkali metal atom‐aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)

Journal of Computational Chemistry

DOI

2011

The Heavier, the Better-Increased First Hyperpolarizabilities in M@Calix[4]pyrrole (M = Na and K)

DOI

2010

Hydrogenation: a simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons.

Journal of the American Chemical Society

DOI

2010

CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts

Figshare

DOI

2009

配体数与电子化物的一阶超极化率的碱金属原子序数依赖性

《高等学校化学学报》

2009

Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li−dimer, trimer and its polymer with diffuse excess electrons

Journal of Computational Chemistry

DOI

2009

Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li3OMC5H5 (M = Be, Mg, and Ca): How to increase the aromaticity of Li ring?

DOI

2009

Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2*+TCNQ*- (M=Li, Na, K).

Physical Chemistry, Chemical Physics - PCCP

DOI

2009

Erratum: Investigation on the electronic structures and nonlinear optical properties of pristine boron nitride and boron nitride-carbon heterostructured single-wall nanotubes by the elongation method (J. Phys. Chem. C (2009) 113C (8447-8454))

DOI

2009

The nitrogen edge‐doped effect on the static first hyperpolarizability of the supershort single‐walled carbon nanotube

Journal of Computational Chemistry

DOI

2009

Bonding and correlation analysis of various Si2CO isomers on the potential energy surface

DOI

2009

Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects.

Journal of Chemical Theory and Computation

DOI

2009

Investigation on nonlinear optical properties of ladder-structure polydiacetylenes derivatives by using the elongation finite-field method

DOI

2009

Theoretical study on static (hyper)polarizabilities for polyimide by the elongation finite-field method

DOI

2009

Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and Boron Nitride-Carbon Heterostructured Single-Wall Nanotubes by the Elongation Method

DOI

2008

Structures and considerable static first hyperpolarizabilities: new organic alkalides (M+@n6adz)M'- (M, M'=Li, Na, K; n=2, 3) with cation inside and anion outside of the cage complexants.

Journal of Physical Chemistry B

DOI

2008

Theoretical study on structures and stability of SiCP2 isomers

DOI

2008

Theoretical study on the [Si, C, P, S] potential energy surface

DOI

2007

NC2S+离子的结构和稳定性的理论研究

《高等学校化学学报》

2007

Theoretical study on structures and stability of SiC3S isomers

Journal of Physical Chemistry A

DOI

2007

Theoretical study of the Si2NO potential energy surface

DOI

2007

Theoretical study on structures and stability of triplet SiC3O isomers

DOI

2007

Theoretical study of the [Si, C, P, O] potential energy surface

DOI

2006

亚甲基自由基（3CH2）与SO反应机理的理论研究

《化学学报》

2006

Theoretical study on structures and stability of C4P isomers.

Journal of Physical Chemistry A

DOI

2006

Theoretical study on structures and stability of PC2S isomers

DOI

2006

Theoretical study on the [Si, C, N, O] potential energy surface

Journal of Computational Chemistry

DOI

2006

Structure and Stability of Isomers of the Promising Interstellar Molecule PC3O

DOI

2005

Theoretical study on stability and properties of NC2O isomers.

Journal of Physical Chemistry A

DOI

2005

A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction

DOI

2004

Theoretical Study on Structures and Stability of NC3S Isomers

DOI

2019

计算化学模拟在HER/OER电催化剂设计中的作用

《2019年第四届全国新能源与化工新材料学术会议暨全国能量转换与存储材料学术研讨会摘要集》

2019

新型HER/OER催化剂设计及催化机理研究

《2019中国化学会第十五届全国计算（机）化学学术会议》

DOI

2017

Theoretical Studies on the Nonlinear Optical Properties of Hybrid Carbon Nanotubes with the Triangular BN Nanodot

《第十三届全国量子化学会议论文集——第四分会：生命、药物和材料量子化学》

2017

Theoretical Studies on the Non-Noble-Metal Based Hydrogen Evolution Nanocatalyst

《第十三届全国量子化学会议报告集》

2014

利用聚合物的(非)共价修饰有效调控碳基纳米材料的电学、磁学和非线性光学性质

《中国化学会第十二届全国量子化学会议》

2014

The Effect of Forming Triangular Defects on the Electronic and Magnetic Properties of BN Nanoribbons

《中国化学会第十二届全国量子化学会议论文摘要集》

2012

First-Principles Investigation on the Electronic and Magnetic Properties of Stone-Wales Defective SiC Nanoribbons

《中国化学会第28届学术年会第13分会场摘要集》

2012

氢化的一维碳化硅纳米条带的电学和磁学性质研究

《中国化学会第28届学术年会第13分会场摘要集》

2012

锂原子掺杂并五苯体系的非线性光学性质研究

《中国化学会第28届学术年会第13分会场摘要集》

2005

关于PC 3 O异构体的结构和稳定性的理论研究

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

关于NC 2 S异构体的结构及稳定性的理论研究

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》