First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.

Download Full-text

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06617f ◽

2021 ◽

Vol 23 (14) ◽

pp. 8784-8791

Author(s):

Qingling Meng ◽

Ling Zhang ◽

Jinge Wu ◽

Shuwei Zhai ◽

Xiamin Hao ◽

...

Keyword(s):

Nitrogen Fixation ◽

Transition Metal ◽

First Principles ◽

Reduction Reaction ◽

Single Atom ◽

Two Dimensional ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Catalytically Active ◽

Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

Download Full-text

First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation

The Journal of Physical Chemistry C ◽

10.1021/jp4055445 ◽

2013 ◽

Vol 117 (33) ◽

pp. 17319-17326 ◽

Cited By ~ 182

Author(s):

Sen Lin ◽

Xinxin Ye ◽

Ryan S. Johnson ◽

Hua Guo

Keyword(s):

Boron Nitride ◽

Co Oxidation ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Boron Nitride Nanosheets

Download Full-text

Pt atoms stabilized on hexagonal boron nitride as efficient single-atom catalysts for CO oxidation: a first-principles investigation

RSC Advances ◽

10.1039/c4ra14482a ◽

2015 ◽

Vol 5 (14) ◽

pp. 10452-10459 ◽

Cited By ~ 36

Author(s):

Xin Liu ◽

Ting Duan ◽

Changgong Meng ◽

Yu Han

Keyword(s):

Electronic Structure ◽

Boron Nitride ◽

Co Oxidation ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Single Atom ◽

Vacancy Defects

Taking CO oxidation as a probe, we investigated the electronic structure and reactivity of Pt atoms stabilized by vacancy defects on hexagonal boron nitride (h-BN) by first-principles-based calculations.

Download Full-text

Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05195f ◽

2017 ◽

Vol 19 (44) ◽

pp. 30069-30077 ◽

Cited By ~ 33

Author(s):

Shu-Long Li ◽

Hui Yin ◽

Xiang Kan ◽

Li-Yong Gan ◽

Udo Schwingenschlögl ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Single Atom ◽

First Principles Calculations ◽

Metal Atoms ◽

Transition Metal Atoms

We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts.

Download Full-text

A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.09.012 ◽

2018 ◽

Vol 85 ◽

pp. 323-330 ◽

Cited By ~ 6

Author(s):

Mehdi D. Esrafili ◽

Soheila Asadollahi

Keyword(s):

Boron Nitride ◽

Co Oxidation ◽

Hexagonal Boron Nitride ◽

Dft Study ◽

Single Atom ◽

Boron Nitride Nanosheets

Download Full-text

Structure, electronic and magnetic properties of hexagonal boron nitride sheets doped by 5d transition metal atoms: First-principles calculations and molecular orbital analysis

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2014.08.007 ◽

2015 ◽

Vol 65 ◽

pp. 24-29 ◽

Cited By ~ 17

Author(s):

Zhaofu Zhang ◽

Zhaohui Geng ◽

Danyun Cai ◽

Tongxi Pan ◽

Yixin Chen ◽

...

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Boron Nitride ◽

First Principles ◽

Hexagonal Boron Nitride ◽

First Principles Calculations ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Molecular Orbital Analysis ◽

Orbital Analysis

Download Full-text

Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

Nature Communications ◽

10.1038/s41467-021-25426-5 ◽

2021 ◽

Vol 12 (1) ◽

Cited By ~ 1

Author(s):

Lin Ju ◽

Xin Tan ◽

Xin Mao ◽

Yuantong Gu ◽

Sean Smith ◽

...

Keyword(s):

First Principles ◽

Catalytic Performance ◽

Reduction Reaction ◽

Single Atom ◽

Effective Control ◽

First Principles Calculations ◽

Electrocatalytic Reduction ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Ferroelectric Switching

AbstractEfficient and selective CO2 electroreduction into chemical fuels promises to alleviate environmental pollution and energy crisis, but it relies on catalysts with controllable product selectivity and reaction path. Here, by means of first-principles calculations, we identify six ferroelectric catalysts comprising transition-metal atoms anchored on In2Se3 monolayer, whose catalytic performance can be controlled by ferroelectric switching based on adjusted d-band center and occupation of supported metal atoms. The polarization dependent activation allows effective control of the limiting potential of CO2 reduction on TM@In2Se3 (TM = Ni, Pd, Rh, Nb, and Re) as well as the reaction paths and final products on Nb@In2Se3 and Re@In2Se3. Interestingly, the ferroelectric switching can even reactivate the stuck catalytic CO2 reduction on Zr@In2Se3. The fairly low limiting potential and the unique ferroelectric controllable CO2 catalytic performance on atomically dispersed transition-metals on In2Se3 clearly distinguish them from traditional single atom catalysts, and open an avenue toward improving catalytic activity and selectivity for efficient and controllable electrochemical CO2 reduction reaction.

Download Full-text

Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽

10.3390/ma11112339 ◽

2018 ◽

Vol 11 (11) ◽

pp. 2339 ◽

Cited By ~ 7

Author(s):

Xiuwen Zhao ◽

Bin Qiu ◽

Guichao Hu ◽

Weiwei Yue ◽

Junfeng Ren ◽

...

Keyword(s):

Transition Metal ◽

Spin Polarization ◽

First Principles ◽

Magnetic Moments ◽

First Principles Calculations ◽

Density Distributions ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Theoretical Investigations ◽

Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

Download Full-text