Understanding the Nuclear Quantum Effects on Proton Transfer in Ti₃C₂T₂ MXene with Co-Cation (Li⁺, Na⁺, K⁺) Intercalation Using ReaxFF Path-Integral Molecular Dynamics

Apr 14, 2021
10:30am - 10:40am

EN03

Karthik Ganeshan¹,Adri van Duin¹

The Pennsylvania State University¹

diffusion | surface chemistry

Xin Li, Harvard University

Anton Van der Ven, University of California, Santa Barbara

Hui (Clair) Xiong, Boise State University

Naoaki Yabuuchi, Yokohama National University

Platinum
BICI USA Co., Ltd

Gold
Science | AAAS

Bronze
Rigaku

Understanding the Nuclear Quantum Effects on Proton Transfer in Ti3C2T2 MXene with Co-Cation (Li+, Na+, K+) Intercalation Using ReaxFF Path-Integral Molecular Dynamics