High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation

Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT

(2020) Xiaoke Li et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of small gas molecules on strained monolayer WSe2 doped with Pd, Ag, Au, and Pt: A computational investigation

(2020) Jiaming Ni et al.   APPLIED SURFACE SCIENCE

M2C-type MXenes: Promising catalysts for CO2 capture and reduction

(2020) Zhonglu Guo et al.   APPLIED SURFACE SCIENCE

Surface Engineered MXenes: Electric Field Control of Magnetism and Enhanced Magnetic Anisotropy

(2019) Nathan C. Frey et al.   ACS Nano

MXene (Ti3C2) Vacancy-Confined Single-Atom Catalyst for Efficient Functionalization of CO2

(2019) Di Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced sensitivity of MoSe2 monolayer for gas adsorption induced by electric field

(2019) Wen Ai et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-Principles Study of Gas Molecule Adsorption on C-doped Zigzag Phosphorene Nanoribbons

(2019) Shuai Yang et al.   Coatings

First-Principle Study of Li-Ion Storage of Functionalized Ti2C Monolayer with Vacancies

(2018) Qing Wan et al.   ACS Applied Materials & Interfaces

Effects of point defects on the magnetoelectronic structures of MXenes from first principles

(2018) Arkamita Bandyopadhyay et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing the impact of magnetic interactions on the lattice dynamics of two-dimensional Ti2X (X = C, N) MXenes

(2018) Małgorzata Sternik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CO2 abatement using two-dimensional MXene carbides

(2018) Ángel Morales-García et al.   Journal of Materials Chemistry A

Adsorption behavior of CO 2 on pristine and doped phosphorenes: A dispersion corrected DFT study

(2018) Hong-ping Zhang et al.   Journal of CO2 Utilization

Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?

(2017) Tao Hu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of small inorganic molecules on a defective MoS2 monolayer

(2017) César González et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

(2017) Yongliang Yong et al.   RSC Advances

A first-principles study of gas molecule adsorption on borophene

(2017) Tingting Liu et al.   AIP Advances

Ti2CO2 MXene: a highly active and selective photocatalyst for CO2 reduction

(2017) Xu Zhang et al.   Journal of Materials Chemistry A

The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion

(2017) Christopher A. Trickett et al.   Nature Reviews Materials

2D metal carbides and nitrides (MXenes) for energy storage

(2017) Babak Anasori et al.   Nature Reviews Materials

Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene

(2016) Xiahan Sang et al.   ACS Nano

Carbon capture by physical adsorption: Materials, experimental investigations and numerical modeling and simulations – A review

(2016) R. Ben-Mansour et al.   APPLIED ENERGY

Transition metal carbides as novel materials for CO2 capture, storage, and activation

(2016) Christian Kunkel et al.   Energy & Environmental Science

Electromagnetic interference shielding with 2D transition metal carbides (MXenes)

(2016) F. Shahzad et al.   SCIENCE

Gas sensor based on MoS 2 monolayer

(2016) Aliasghar Shokri et al.   SENSORS AND ACTUATORS B-CHEMICAL

High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

(2016) Hyeonhu Bae et al.   Scientific Reports

Half-Metallic Ferromagnetism and Surface Functionalization-Induced Metal–Insulator Transition in Graphene-like Two-Dimensional Cr2C Crystals

(2015) Chen Si et al.   ACS Applied Materials & Interfaces

Highly Enhanced Gas Adsorption Properties in Vertically Aligned MoS2 Layers

(2015) Soo-Yeon Cho et al.   ACS Nano

Controlling Defects in Graphene for Optimizing the Electrical Properties of Graphene Nanodevices

(2015) Leonardo Vicarelli et al.   ACS Nano

CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations

(2015) Wen-Jin Yin et al.   Journal of Physical Chemistry Letters

Atomically Resolved Structural and Chemical Investigation of Single MXene Sheets

(2015) Linda H. Karlsson et al.   NANO LETTERS

A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution

(2014) Soonchul Kwon et al.   COMPUTATIONAL MATERIALS SCIENCE

Gas adsorption on silicene: A theoretical study

(2014) Jing-wen Feng et al.   COMPUTATIONAL MATERIALS SCIENCE

Dissociative Adsorption of Molecules on Graphene and Silicene

(2014) H. Hakan Gürel et al.   Journal of Physical Chemistry C

Investigations on V2C and V2CX2 (X = F, OH) Monolayer as a Promising Anode Material for Li Ion Batteries from First-Principles Calculations

(2014) Junping Hu et al.   Journal of Physical Chemistry C

Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide

(2014) Qiuming Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance

(2014) Michael Ghidiu et al.   NATURE

25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials

(2013) Michael Naguib et al.   ADVANCED MATERIALS

DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite

(2013) Daniel Smykowski et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Adsorption of CO2 at ZnO: A Surface Structure Effect from DFT+U Calculations

(2013) Qian-Lin Tang et al.   Journal of Physical Chemistry C

Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn(X=C, N) monolayers

(2013) Yu Xie et al.   PHYSICAL REVIEW B

Borocarbonitrides, BxCyNz

(2013) Nitesh kumar et al.   Journal of Materials Chemistry A

Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride

(2012) Yuanyue Liu et al.   ACS Nano

Two-Dimensional Transition Metal Carbides

(2012) Michael Naguib et al.   ACS Nano

DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface

(2012) Jingyun Ye et al.   Journal of Physical Chemistry C

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

(2011) Yan Jiao et al.   CATALYSIS TODAY

CO2 adsorption on TiO2(110) rutile: Insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments

(2011) Dan C. Sorescu et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural Defects in Graphene

(2010) Florian Banhart et al.   ACS Nano

CO2Adsorption on Carbon Models of Organic Constituents of Gas Shale and Coal

(2010) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Effects of Hydration and Oxygen Vacancy on CO2Adsorption and Activation on β-Ga2O3(100)

(2010) Yun-xiang Pan et al.   LANGMUIR

Metal Nitride and Metal Carbide Nanoparticles by a Soft Urea Pathway

(2009) Cristina Giordano et al.   CHEMISTRY OF MATERIALS

Evidence for spontaneous CO2 activation on cobalt surfaces

(2008) Víctor A. de la Peña O’Shea et al.   CHEMICAL PHYSICS LETTERS