First principles study of electrocatalytic behavior of olivine phosphates with mixed alkali and mixed transition metal atoms

RSC Advances ◽

10.1039/d0ra02577a ◽

2020 ◽

Vol 10 (49) ◽

pp. 29175-29180

Author(s):

Arup Chakraborty ◽

Sooraj Kunnikuruvan ◽

David Zitoun ◽

Dan T. Major

Keyword(s):

Transition Metal ◽

Cathode Materials ◽

First Principles ◽

Catalytic Performance ◽

First Principles Study ◽

Mixed Alkali ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Mixed Transition

Li transition metal olivine phosphates are proposed as good cathode materials and electrocatalysts for OER. This first principles study provides new insights into the catalytic performance of olivine phosphates with mixed alkali, mixed transition metal, and Li vacancies.

Download Full-text

A first-principles study on zigzag phosphorene nanoribbons terminated by transition metal atoms

Chinese Physics B ◽

10.1088/1674-1056/abc0e1 ◽

2020 ◽

Author(s):

Shuai Yang ◽

Zhiyong Wang ◽

Xueqiong Dai ◽

Jianrong Xiao ◽

Mengqiu Long

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

AIP Advances ◽

10.1063/1.4922841 ◽

2015 ◽

Vol 5 (6) ◽

pp. 067136 ◽

Author(s):

Mingye Yang ◽

Lu Wang ◽

Min Li ◽

Tingjun Hou ◽

Youyong Li

Keyword(s):

Transition Metal ◽

Structural Stability ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

O2 Dissociation

Download Full-text

Adsorption of 3d transition metal atoms on graphene-like gallium nitride monolayer: A first-principles study

Superlattices and Microstructures ◽

10.1016/j.spmi.2018.01.023 ◽

2018 ◽

Vol 115 ◽

pp. 108-115 ◽

Author(s):

Guo-Xiang Chen ◽

Han-Fei Li ◽

Xu Yang ◽

Jun-Qing Wen ◽

Qing Pang ◽

...

Keyword(s):

Gallium Nitride ◽

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

First‐Principles Study of 3d Transition Metal Atoms Doped Ni 13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction

Advanced Theory and Simulations ◽

10.1002/adts.202100353 ◽

2021 ◽

pp. 2100353

Author(s):

Wei Song ◽

Menghui Xi ◽

Yongliang Guo ◽

Chaozheng He ◽

Ling Fu

Keyword(s):

Transition Metal ◽

First Principles ◽

Reduction Reaction ◽

Nitrogen Reduction ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

Electronic structures and magnetic properties of the transition-metal atoms (Mn, Fe, Co and Ni) doped WS2: A first-principles study

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.08.015 ◽

2016 ◽

Vol 98 ◽

pp. 148-157 ◽

Author(s):

Ling-Yun Xie ◽

Jian-Min Zhang

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Electronic Structures ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(14)60169-8 ◽

2014 ◽

Vol 35 (12) ◽

pp. 1937-1943 ◽

Author(s):

Wuchen Ding ◽

Weixue Li

Keyword(s):

Transition Metal ◽

First Principles ◽

No Reduction ◽

First Principles Study ◽

No Reduction By Co ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Download Full-text

WITHDRAWN: Electronic structures and magnetic properties of the transition-metal atoms (Mn, Fe, Co and Ni) doped WS2: A first-principles study

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.08.033 ◽

2016 ◽

Author(s):

Ling-Yun Xie ◽

Jian-Min Zhang

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Electronic Structures ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

Effects of interstitial dopings of 3d transition metal atoms on antimonene: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2018.07.126 ◽

2018 ◽

Vol 458 ◽

pp. 572-579 ◽

Author(s):

Yungang Zhou ◽

Xudong Lin

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

First-principles study of adsorption of 3d and 4d transition metal atoms on aluminene

Computational Condensed Matter ◽

10.1016/j.cocom.2018.e00319 ◽

2018 ◽

Vol 16 ◽

pp. e00319 ◽

Author(s):

Dhanshree Pandey ◽

C. Kamal ◽

Aparna Chakrabarti

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms

Download Full-text

Adsorption of Common Transition Metal Atoms on Arsenene: A First-Principles Study

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024419060153 ◽

2019 ◽

Vol 93 (6) ◽

pp. 1088-1092 ◽

Author(s):

A. A. Kistanov ◽

S. Kh. Khadiullin ◽

S. V. Dmitriev ◽

E. A. Korznikova

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Common Transition

Download Full-text